Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals | Paper Citation Record

Observation 45914bdd-dc13-4004-8850-1cbb59ed62f9 · outbound

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Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Unresolved cited work

Reference 1

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Observation 28ff985c-280e-4ad1-ac19-900b8ed23387 · outbound

This paper cites Due to its separability, Yukawa- screened functionals are easy to handle in fully nu- merical approaches.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Due to its separability, Yukawa- screened functionals are easy to handle in fully nu- merical approaches

Reference 2

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Observation 5406fc57-5f0c-42d5-a8f5-0e2238d04229 · outbound

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Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Unresolved cited work

Reference 3

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Observation 396c47e5-dd5d-4dd9-a9f4-bada2c8d5e89 · outbound

This paper cites Self-Consistent Equa- tions Including Exchange and Correlation Eﬀects,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Self-Consistent Equa- tions Including Exchange and Correlation Eﬀects,

Reference 4

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Observation cba8698b-2976-4f0e-96e6-133ad7d92630 · outbound

This paper cites Let the element begin at rb and end at re.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Let the element begin at rb and end at re

Reference 5

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Observation d6798a85-6848-4345-a866-7c185a37edd0 · outbound

This paper cites (37) and so δE = ∫ ( δE δnδn + δE δ∇nδ∇n ) d3r.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals (37) and so δE = ∫ ( δE δnδn + δE δ∇nδ∇n ) d3r

Reference 6

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Observation 95e15cec-9929-44c0-b720-9ca54d4ae647 · outbound

This paper cites A review on non-relativistic fully numerical electronic structure calculations on atoms and diatomic molecules.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals A review on non-relativistic fully numerical electronic structure calculations on atoms and diatomic molecules

Reference 7

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Observation c529d93d-db24-46fa-b898-49daa1e8dcfd · outbound

This paper cites Self-Consistent Field, Including Exchange and Superposition of Conﬁgu- rations, with Some Results for Oxygen,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Self-Consistent Field, Including Exchange and Superposition of Conﬁgu- rations, with Some Results for Oxygen,

Reference 8

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Observation 0b842394-6148-4c8b-baa6-4999e4ebd792 · outbound

This paper cites Inhomogeneous Elec- tron Gas,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Inhomogeneous Elec- tron Gas,

Reference 9

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Observation cbfc2a59-13e1-4c49-8c9e-4c298dc78e27 · outbound

This paper cites Co- hesive energy of 3d transition metals: Density functional theory atomic and bulk calculations,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Co- hesive energy of 3d transition metals: Density functional theory atomic and bulk calculations,

Reference 10

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Observation d028f451-e876-465e-9384-758db0a597c5 · outbound

This paper cites Atomic reference ener- gies for density functional calculations,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Atomic reference ener- gies for density functional calculations,

Reference 11

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Observation 15fa4650-5836-454e-a74d-7cdf7393d1a1 · outbound

This paper cites Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition-metal atoms,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition-metal atoms,

Reference 12

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Observation 199ed7ba-4d8e-4306-b691-808445ee91ab · outbound

This paper cites Stability of Self-Consistent Sym- metries in Atomic Theory: The Cases of Ne, F – , and O – – ,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Stability of Self-Consistent Sym- metries in Atomic Theory: The Cases of Ne, F – , and O – – ,

Reference 13

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Observation 72643d1e-1902-4bd9-9e2d-bc4fc2ef173a · outbound

This paper cites In analogy to the scheme for Coulomb integrals dis- cussed in ref.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals In analogy to the scheme for Coulomb integrals dis- cussed in ref

Reference 14

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Observation 1858a967-3b2e-4a9f-8dd6-1646e5bbcc78 · outbound

This paper cites Bonding in C 2 and Be 2: Broken symmetry and correlation in DFT solutions,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Bonding in C 2 and Be 2: Broken symmetry and correlation in DFT solutions,

Reference 15

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Observation 08352557-4fc4-4108-9e7a-f82d20205246 · outbound

This paper cites Energies of atoms with nonspherical charge densities cal- culated with nonlocal density-functional theory,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Energies of atoms with nonspherical charge densities cal- culated with nonlocal density-functional theory,

Reference 16

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Observation c7c840ad-4ede-4753-8d98-bdfa4c9dff89 · outbound

This paper cites Nonempiri- cal Construction of Current-Density Functionals from Conventional Density-Functional Approxima- tions,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Nonempiri- cal Construction of Current-Density Functionals from Conventional Density-Functional Approxima- tions,

Reference 17

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Observation f4e47b39-efab-4953-920a-c049d4aeded4 · outbound

This paper cites Johnson, Ross M.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Johnson, Ross M

Reference 18

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Observation 0f53226d-89a9-4fe7-9866-dc16dd52154a · outbound

This paper cites On the degeneracy of atomic states within exact-exchange (spin-) density functional theory,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals On the degeneracy of atomic states within exact-exchange (spin-) density functional theory,

Reference 19

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Observation 26196931-03e8-4575-b32f-d2e9a1b531f8 · outbound

This paper cites Fully numerical Hartree-Fock and density functional calculations. I. Atoms.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Fully numerical Hartree-Fock and density functional calculations. I. Atoms

Reference 20

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Observation bb6c706d-47f1-47d6-8b84-97cda0800312 · outbound

This paper cites Accurate Electron Aﬃni- ties and Orbital Energies of Anions from a Nonempirically Tuned Range-Separated Density Functional Theory Approach,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Accurate Electron Aﬃni- ties and Orbital Energies of Anions from a Nonempirically Tuned Range-Separated Density Functional Theory Approach,

Reference 21

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Observation 94c2e2fb-5dd6-429c-beb9-8419e8938cf8 · outbound

This paper cites Beiträge zur Quantenmechanik der Atome,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Beiträge zur Quantenmechanik der Atome,

Reference 22

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Observation f61b68f8-f1be-4b8a-9bbe-167a83c6cb71 · outbound

This paper cites Exact Density Func- tionals for Ground-State Energies. I. General Re- sults,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Exact Density Func- tionals for Ground-State Energies. I. General Re- sults,

Reference 23

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Observation 049dbfb1-0755-4d73-a3e4-9d588b2e459a · outbound

This paper cites Ex- act Density Functionals for Ground- State Energies II. Details and Remarks,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Ex- act Density Functionals for Ground- State Energies II. Details and Remarks,

Reference 24

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Observation f2a7b2cc-bfc5-4d4b-ace8-8fd14d41b0cf · outbound

This paper cites Basis set ef- fects on spectroscopic constants for C 2 and Si 2 and the symmetry dilemma in the Xα model,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Basis set ef- fects on spectroscopic constants for C 2 and Si 2 and the symmetry dilemma in the Xα model,

Reference 25

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Observation c39fad6a-2776-445a-a0ce-769e73f1c444 · outbound

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Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Unresolved cited work

Reference 26

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Observation 3836ddc1-bec1-4ccd-b462-fe2132b81bd5 · outbound

This paper cites One-determinantal pure state versus ensemble Kohn–Sham solutions in the case of strong electron correlation: CH 2 and C 2,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals One-determinantal pure state versus ensemble Kohn–Sham solutions in the case of strong electron correlation: CH 2 and C 2,

Reference 27

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Observation 15448cbb-8463-4608-8d2b-df008bbcb195 · outbound

This paper cites Fractional occupation numbers and spin den- sity functional calculations of degenerate systems,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Fractional occupation numbers and spin den- sity functional calculations of degenerate systems,

Reference 28

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Observation a82976ca-10f0-4913-992c-03215e336a24 · outbound

This paper cites The en- ergy, orbitals and electric properties of the ozone molecule with ensemble density functional theory,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals The en- ergy, orbitals and electric properties of the ozone molecule with ensemble density functional theory,

Reference 29

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Observation 6e1cf4b4-1657-475d-a50b-f25336779505 · outbound

This paper cites Occupa- tion numbers in density-functional calculations,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Occupa- tion numbers in density-functional calculations,

Reference 30

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Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Unresolved cited work

Reference 31

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Observation b3086a79-e8c3-4515-a9c8-bd065c103f94 · outbound

This paper cites Fractional occupation in Kohn– Sham density-functional theory and the treat- ment of non-pure-state ν-representable densities,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Fractional occupation in Kohn– Sham density-functional theory and the treat- ment of non-pure-state ν-representable densities,

Reference 32

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Observation 785fc62a-5ab5-4c87-9f12-b5a0dd7518a6 · outbound

This paper cites Thermal Proper- ties of the Inhomogeneous Electron Gas,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Thermal Proper- ties of the Inhomogeneous Electron Gas,

Reference 33

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Observation c0fa79ea-2ef7-4479-b0dd-d91376da4368 · outbound

This paper cites Den- sity functional theory at ﬁnite temperatures,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Den- sity functional theory at ﬁnite temperatures,

Reference 34

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Observation 57969d6b-cf89-4f31-8ba0-eb350f41ca37 · outbound

This paper cites Density functional the- ory with fractional orbital occupations.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Density functional the- ory with fractional orbital occupations

Reference 35

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Observation db4aee42-d7a0-4865-b281-20c8c0374cf4 · outbound

This paper cites Thermally-assisted- occupation density functional theory with generalized-gradient approximations,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Thermally-assisted- occupation density functional theory with generalized-gradient approximations,

Reference 36

Resolution: verified exact; doi, observed 2026-08-14T14:44:48.368639Z

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Observation 5e130058-d55b-400e-beae-4be0b88f7fd0 · outbound

This paper cites Elec- tronic Properties of Zigzag Graphene Nanoribbons Studied by TAO-DFT,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Elec- tronic Properties of Zigzag Graphene Nanoribbons Studied by TAO-DFT,

Reference 37

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Observation ca07aa63-bc48-48b0-96f7-f63447df4e3e · outbound

This paper cites Role of Kekul\'e and Non-Kekul\'e Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Role of Kekul\'e and Non-Kekul\'e Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study

Reference 38

Resolution: verified exact; local_arxiv, observed 2026-08-14T14:44:48.458385Z

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Observation aacda2f7-2557-4a8c-994c-02e3cea5ac6e · outbound

This paper cites Eﬀect of Li Adsorption on the Electronic and Hydrogen Stor- age Properties of Acenes: A Dispersion-Corrected TAO-DFT Study,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Eﬀect of Li Adsorption on the Electronic and Hydrogen Stor- age Properties of Acenes: A Dispersion-Corrected TAO-DFT Study,

Reference 39

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Observation f3e93e0a-8efb-4dc4-9154-537122cc289c · outbound

This paper cites Electronic Properties of Cyclacenes from TAO- DFT,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Electronic Properties of Cyclacenes from TAO- DFT,

Reference 40

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Observation 9b07328b-7f48-4b36-81b0-4cbfeab1fc99 · outbound

This paper cites Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes

Reference 41

Resolution: verified exact; local_arxiv, observed 2026-08-14T14:44:48.441901Z

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Observation 82f3049b-afac-4f41-bdb0-ffcc3f08e7a2 · outbound

This paper cites Eﬀect of Li Termination on the Electronic and Hydrogen Stor- age Properties of Linear Carbon Chains: A TAO- DFT Study,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Eﬀect of Li Termination on the Electronic and Hydrogen Stor- age Properties of Linear Carbon Chains: A TAO- DFT Study,

Reference 42

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Observation aaf15628-7aaf-483c-97d6-cdaf7a41c5a8 · outbound

This paper cites Self-consistent determina- tion of the ﬁctitious temperature in thermally- assisted-occupation density functional theory,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Self-consistent determina- tion of the ﬁctitious temperature in thermally- assisted-occupation density functional theory,

Reference 43

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Observation a0ac9e86-ba2c-4929-8613-a78ebde295b2 · outbound

This paper cites Electronic properties of the coronene series from thermally-assisted-occupation density func- tional theory,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Electronic properties of the coronene series from thermally-assisted-occupation density func- tional theory,

Reference 44

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Observation 353d1409-e715-4df4-9d9e-4432dcb6bc2b · outbound

This paper cites Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT,

Reference 45

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Observation 0b4db39a-c337-4ef2-9945-edcf100d1609 · outbound

This paper cites Electronic Proper- ties of Triangle-Shaped Graphene Nanoﬂakes from TAO-DFT,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Electronic Proper- ties of Triangle-Shaped Graphene Nanoﬂakes from TAO-DFT,

Reference 46

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Observation 1a39fdb5-8115-45cc-bc36-46782e5f700c · outbound

This paper cites Electronic Prop- erties of Möbius Cyclacenes Studied by Thermally- Assisted-Occupation Density Functional Theory,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Electronic Prop- erties of Möbius Cyclacenes Studied by Thermally- Assisted-Occupation Density Functional Theory,

Reference 47

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Observation 66e167b4-8376-42f6-9642-0a59da3949bf · outbound

This paper cites Towards First Prin- ciples Calculation of Electron Im- pact Mass Spectra of Molecules,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Towards First Prin- ciples Calculation of Electron Im- pact Mass Spectra of Molecules,

Reference 48

Resolution: unresolved; no resolver link, observed 2026-08-14T14:44:47.963245Z

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Observation a3607043-1b83-41a3-bc77-603552618b1f · outbound

This paper cites A Prac- ticable Real-Space Measure and Visualiza- tion of Static Electron-Correlation Eﬀects,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals A Prac- ticable Real-Space Measure and Visualiza- tion of Static Electron-Correlation Eﬀects,

Reference 49

Resolution: unresolved; no resolver link, observed 2026-08-14T14:44:47.967181Z

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Observation 3f2f6e45-b065-45ff-ae4b-e17ba7d8aa36 · outbound

This paper cites Improving self-consistent ﬁeld con- vergence by varying occupation numbers,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Improving self-consistent ﬁeld con- vergence by varying occupation numbers,

Reference 50

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Observation 2861fb98-f0b0-4683-a7fc-03fa667c86a1 · outbound

This paper cites The Basics of Electronic Structure Theory for Periodic Systems,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals The Basics of Electronic Structure Theory for Periodic Systems,

Reference 51

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Observation ca93c7e9-1da8-4d66-b576-1efc2a59ad53 · outbound

This paper cites Ab initio ﬂoating occupation molecular orbital- complete active space conﬁguration interac- tion: An eﬃcient approximation to CASSCF,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Ab initio ﬂoating occupation molecular orbital- complete active space conﬁguration interac- tion: An eﬃcient approximation to CASSCF,

Reference 52

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Observation 75e82e8d-cfe6-4adb-838a-2e6d759dbf62 · outbound

This paper cites First-principles calcula- tion of the equilibrium ground-state properties of transition metals: Applications to Nb and Mo,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals First-principles calcula- tion of the equilibrium ground-state properties of transition metals: Applications to Nb and Mo,

Reference 53

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Observation 093c0fbd-9482-45be-acd4-2e1a3c5be288 · outbound

This paper cites High-precision sampling for Brillouin-zone integration in metals,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals High-precision sampling for Brillouin-zone integration in metals,

Reference 54

Resolution: unresolved; no resolver link, observed 2026-08-14T14:44:47.987706Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 3e1e8059-9cef-48d2-8a2f-12b26726142a · outbound

This paper cites Ther- 17 mal Contraction and Disordering of the Al(110) Surface,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Ther- 17 mal Contraction and Disordering of the Al(110) Surface,

Reference 55

Resolution: unresolved; no resolver link, observed 2026-08-14T14:44:47.996335Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 380ee0b2-c3a8-460b-ad92-12b0fcdf2063 · outbound

This paper cites Static, dynamic, and electronic properties of liquid gal- lium studied by ﬁrst-principles simulation,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Static, dynamic, and electronic properties of liquid gal- lium studied by ﬁrst-principles simulation,

Reference 56

Resolution: unresolved; no resolver link, observed 2026-08-14T14:44:48.000070Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 90976397-d52a-4f9c-a897-d8290e0166fb · outbound

This paper cites Fractional occupancies and tem- perature in electronic-structure calculations,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Fractional occupancies and tem- perature in electronic-structure calculations,

Reference 57

Resolution: unresolved; no resolver link, observed 2026-08-14T14:44:48.003323Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation fd891285-7a1c-48ad-91f5-e446bfb71693 · outbound

This paper cites Correction terms to the density-functional ground-state energy arising from occupation number broadening,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Correction terms to the density-functional ground-state energy arising from occupation number broadening,

Reference 58

Resolution: unresolved; no resolver link, observed 2026-08-14T14:44:48.006634Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 4657a753-2fcd-4874-9207-4c036be55c90 · outbound

This paper cites Occupation-number broad- ening schemes: Choice of.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Occupation-number broad- ening schemes: Choice of

Reference 59

Resolution: unresolved; no resolver link, observed 2026-08-14T14:44:48.010324Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation a0bed5fd-b0ed-4543-b5e0-45699a90a26f · outbound

This paper cites Fractional occupations and density-functional energies and forces,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Fractional occupations and density-functional energies and forces,

Reference 60

Resolution: unresolved; no resolver link, observed 2026-08-14T14:44:48.014086Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 4658dbc4-6556-4a8b-abe7-1a76aff6b3d5 · outbound

This paper cites Fractional occupation numbers and density functional energy gradients within the linear combi- nation of Gaussian-type orbitals approach,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Fractional occupation numbers and density functional energy gradients within the linear combi- nation of Gaussian-type orbitals approach,

Reference 61

Resolution: unresolved; no resolver link, observed 2026-08-14T14:44:48.017956Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation fa5f7776-4556-479e-b33e-b75447ef2625 · outbound

This paper cites Convergence acceleration of itera- tive sequences. The case of SCF iteration,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Convergence acceleration of itera- tive sequences. The case of SCF iteration,

Reference 62

Resolution: unresolved; no resolver link, observed 2026-08-14T14:44:48.021983Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation d8afc1cb-7a30-447c-9ba2-1c72e78c2a8f · outbound

This paper cites Improved SCF convergence accelera- tion,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Improved SCF convergence accelera- tion,

Reference 63

Resolution: unresolved; no resolver link, observed 2026-08-14T14:44:48.025609Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 2728fd0f-ae23-4ce5-9ecd-bf27c1c597ee · outbound

This paper cites Steepest-descent determination of occupation numbers and energy minimization in the local-density approximation,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Steepest-descent determination of occupation numbers and energy minimization in the local-density approximation,

Reference 64

Resolution: unresolved; no resolver link, observed 2026-08-14T14:44:48.029620Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 2a4a3570-3ae0-4c44-8fd3-c56350e858e8 · outbound

This paper cites Quadrati- cally convergent algorithm for fractional occu- pation numbers in density functional theory,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Quadrati- cally convergent algorithm for fractional occu- pation numbers in density functional theory,

Reference 65

Resolution: unresolved; no resolver link, observed 2026-08-14T14:44:48.033198Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 3471f09f-b4aa-4bd9-a145-a4393570ee94 · outbound

This paper cites A second- order unconstrained optimization method for canonical-ensemble density-functional methods,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals A second- order unconstrained optimization method for canonical-ensemble density-functional methods,

Reference 66

Resolution: unresolved; no resolver link, observed 2026-08-14T14:44:48.038023Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation c04bf67c-8575-4395-b839-6e32aedffed6 · outbound

This paper cites Calculation of the va- cancy formation energy in aluminium,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Calculation of the va- cancy formation energy in aluminium,

Reference 67

Resolution: unresolved; no resolver link, observed 2026-08-14T14:44:48.042156Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation de08c272-fd3e-453d-a802-3387ad890719 · outbound

This paper cites First- principles molecular dynamics for metals,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals First- principles molecular dynamics for metals,

Reference 68

Resolution: unresolved; no resolver link, observed 2026-08-14T14:44:48.045987Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 6d05a2c3-d08f-4aff-be2e-275088c76805 · outbound

This paper cites Ab initio molecular dynamics with a ﬁnite-temperature density functional,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Ab initio molecular dynamics with a ﬁnite-temperature density functional,

Reference 69

Resolution: unresolved; no resolver link, observed 2026-08-14T14:44:48.049620Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 57054da5-69af-4420-9e17-7885f36fa5d1 · outbound

This paper cites Vacancies and im- purities in aluminum and magnesium,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Vacancies and im- purities in aluminum and magnesium,

Reference 70

Resolution: unresolved; no resolver link, observed 2026-08-14T14:44:48.053760Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 55425878-abad-4a20-9f97-148aa2a6bf62 · outbound

This paper cites Ensemble Density-Functional Theory for Ab Initio Molecular Dynamics of Metals and Finite-Temperature Insula- tors,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Ensemble Density-Functional Theory for Ab Initio Molecular Dynamics of Metals and Finite-Temperature Insula- tors,

Reference 71

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.606200Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation 2fb9a722-07c3-4d1e-98ff-ba3c3be1556c · outbound

This paper cites Local- density-functional calculations of the energy of atoms,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Local- density-functional calculations of the energy of atoms,

Reference 72

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.595261Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation 506f790d-2896-4154-b899-e1ee1ca16948 · outbound

This paper cites Ap- plications of the generalized-gradient ap- proximation to atoms, clusters, and solids,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Ap- plications of the generalized-gradient ap- proximation to atoms, clusters, and solids,

Reference 73

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.583046Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation f27ce89a-4ffe-42f2-96dd-fc92af62d60a · outbound

This paper cites Generalized Gra- dient Approximation Made Simple,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Generalized Gra- dient Approximation Made Simple,

Reference 74

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.571593Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation 8bf90408-64de-40aa-8de8-536318adf4b5 · outbound

This paper cites Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)],.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)],

Reference 75

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.560077Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation 7949d085-c706-4f69-b3b5-3f292364718f · outbound

This paper cites Ab initio pseudopotentials for electronic structure calculations of poly-atomic sys- tems using density-functional theory,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Ab initio pseudopotentials for electronic structure calculations of poly-atomic sys- tems using density-functional theory,

Reference 76

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.547678Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation 8c10de15-f401-46e9-b7c1-57cae8be4ff6 · outbound

This paper cites Generating relativistic pseudo-potentials with explicit incorporation of semi-core states us- ing APE, the Atomic Pseudo-potentials Engine,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Generating relativistic pseudo-potentials with explicit incorporation of semi-core states us- ing APE, the Atomic Pseudo-potentials Engine,

Reference 77

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.535362Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation eb9aa065-8dce-4112-8380-0536e74bb9c1 · outbound

This paper cites Numerical atomic basis orbitals from H to Kr,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Numerical atomic basis orbitals from H to Kr,

Reference 78

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.524113Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation 9a0a59a7-de0a-4da1-8ece-9f6fd2ea06e6 · outbound

This paper cites Ab initio molecular sim- ulations with numeric atom-centered orbitals,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Ab initio molecular sim- ulations with numeric atom-centered orbitals,

Reference 79

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.512989Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation 9f61cb4b-0925-4eda-8e92-83f8315c9493 · outbound

This paper cites Compact basis sets for LCAO-LSD calcula- tions. Part I: Method and bases for Sc to Zn,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Compact basis sets for LCAO-LSD calcula- tions. Part I: Method and bases for Sc to Zn,

Reference 80

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.501986Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation d2a1798e-caf0-43dd-a449-a49a8af911e4 · outbound

This paper cites Optimization of Gaussian-type basis sets for local spin den- sity functional calculations. Part I. Boron through neon, optimization technique and validation,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Optimization of Gaussian-type basis sets for local spin den- sity functional calculations. Part I. Boron through neon, optimization technique and validation,

Reference 81

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.489433Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation e2ce5528-ab38-4168-aef5-56f7d7c5872a · outbound

This paper cites Optimization of Gaussian basis sets for density-functional calcu- lations,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Optimization of Gaussian basis sets for density-functional calcu- lations,

Reference 82

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.478636Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation f5fc77d2-410d-40e0-bef0-473deaa011dd · outbound

This paper cites Chemistry with ADF,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Chemistry with ADF,

Reference 83

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.467275Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation ef0b0a48-c1f3-474d-a282-f1851c95bf7a · outbound

This paper cites An assessment of initial guesses for self-consistent field calculations. Superposition of Atomic Potentials: simple yet efficient.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals An assessment of initial guesses for self-consistent field calculations. Superposition of Atomic Potentials: simple yet efficient

Reference 84

Resolution: unresolved; no resolver link, observed 2026-08-14T14:44:48.105297Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 21f1a604-c127-4b6c-8763-672f4922f94f · outbound

This paper cites Nonintegral Occupa- tion Numbers in Transition Atoms in Crystals,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Nonintegral Occupa- tion Numbers in Transition Atoms in Crystals,

Reference 85

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.456345Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation e2289648-3691-4890-9c7b-6087fb7d5271 · outbound

This paper cites Atomic Central-Field Models for Open Shells with Application to Tran- sition Metals,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Atomic Central-Field Models for Open Shells with Application to Tran- sition Metals,

Reference 86

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.444972Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation 4939be45-d544-42a4-8928-f97a11abd7c5 · outbound

This paper cites Proof that ∂E/∂n i = ǫi in density-functional theory,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Proof that ∂E/∂n i = ǫi in density-functional theory,

Reference 87

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.433519Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation b0658305-85a1-4a6c-89c4-e62a079bb524 · outbound

This paper cites Ensemble ν-representable ab initio density- functional calculation of energy and spin in atoms: A test of exchange-correlation approximations,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Ensemble ν-representable ab initio density- functional calculation of energy and spin in atoms: A test of exchange-correlation approximations,

Reference 88

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.422068Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation 1b27ef55-9aa9-491a-b37e-817de8d0ec5d · outbound

This paper cites HelFEM – Finite element methods for elec tronic structure calculations on small systems,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals HelFEM – Finite element methods for elec tronic structure calculations on small systems,

Reference 89

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.410499Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation 2edef492-ad88-4312-ae94-252f788dabbe · outbound

This paper cites Fully numerical Hartree-Fock and density functional calculations. II. Diatomic molecules.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Fully numerical Hartree-Fock and density functional calculations. II. Diatomic molecules

Reference 90

Resolution: unresolved; no resolver link, observed 2026-08-14T14:44:48.129504Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 82a037b3-bcbc-4193-80e7-6c20888cb58b · outbound

This paper cites Projector augmented-wave method,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Projector augmented-wave method,

Reference 91

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.398267Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation 85988922-1b30-4875-8f9b-4dce194dd086 · outbound

This paper cites The Pseudopotential Ap- proximation in Electronic Structure Theory,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals The Pseudopotential Ap- proximation in Electronic Structure Theory,

Reference 92

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.386063Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation a02fb117-5d3d-47da-bfe4-3d226491bace · outbound

This paper cites Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behavior.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behavior

Reference 93

Resolution: verified exact; local_arxiv, observed 2026-08-14T14:44:48.402569Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation cff30015-a18a-4949-8b3d-fdc881cec86d · outbound

This paper cites Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations

Reference 94

Resolution: verified exact; local_arxiv, observed 2026-08-14T14:44:48.385938Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation c267ded9-b9c2-4b7a-b6bb-96a7af32686c · outbound

This paper cites Hybrid den- sity functional calculations of the band gap of GaxIn1-xN,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Hybrid den- sity functional calculations of the band gap of GaxIn1-xN,

Reference 95

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.372668Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation 52c8866b-11ee-4f43-b66a-f62a495be56f · outbound

This paper cites Hybrid functional pseudopotentials,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Hybrid functional pseudopotentials,

Reference 96

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.360682Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation 01cce1bc-deff-415a-bf0c-daeb65f2bb5c · outbound

This paper cites The Theory of Complex Spectra,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals The Theory of Complex Spectra,

Reference 97

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.350246Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation 068aa0fa-045a-4c46-8784-e847e4b3a4e5 · outbound

This paper cites Recent developments in LIBXC – A comprehensive li- brary of functionals for density functional theory,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals Recent developments in LIBXC – A comprehensive li- brary of functionals for density functional theory,

Reference 98

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.339137Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation 6bd65e7e-878b-422b-a8f8-83e12d14665c · outbound

This paper cites In- creasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals In- creasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials,

Reference 99

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.326916Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

Observation dd469499-2903-4a53-836c-4c68e093b0a8 · outbound

This paper cites The QTP family of consistent functionals and poten- tials in Kohn-Sham density functional theory,.

Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals The QTP family of consistent functionals and poten- tials in Kohn-Sham density functional theory,

Reference 100

Resolution: verified fuzzy; raw_fallback, observed 2026-08-14T14:44:49.315413Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-15T06:32:42.880941+00:00.

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