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Direct extraction of excitation energies from ensemble density-functional theory

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Zeng-hui Yang, Aurora Pribram-Jones, Kieron Burke, Carsten A. Ullrich

Chemical Physics · Submitted 31 Mar 2017

abstract compiled · 2026-09-23 · no language-model review

The authors' main claim A very specific ensemble of ground and excited states is shown to yield an exact formula for any excitation energy as a simple correction to the energy difference between orbitals of the Kohn-Sham ground state.

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arXiv ID1703.10738 (version 2)
Pith ID7ISRVUWW, Pith's permanent record of this paper and its review
CitationAurora Pribram-Jones, Carsten A. Ullrich, Kieron Burke, Zeng-hui Yang. "Direct extraction of excitation energies from ensemble density-functional theory." arXiv:1703.10738 (2017). https://pith.science/paper/7ISRVUWW
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The paper's own sentences, arranged. Each label is drawn from a closed vocabulary; the number beside it is the probability the classifier gave that label. Numbers in the tables are the authors', checked by code. No sentence in this record was written by a model.

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Compiled by classifier-1.13.0 via TypeSafe API, question bank abstract-p1-20260923, 2026-09-23: 1 request, 3,624 input tokens.

What the abstract itself states, as probabilities: claims first 0.04 · states limitation 0.49 · human participants 0.01 · controlled comparison 0.44 · randomized assignment 0.01 · states quantitative result 0.06 · compares with prior results 0.96 · mentions code or data availability 0.02.

The abstract, sentence by sentence

arXiv listing abstract v2. Results and the main claim are underlined; .

A very specific ensemble of ground and excited states is shown to yield an exact formula for any excitation energy as a simple correction to the energy difference between orbitals of the Kohn-Sham ground state. This alternative scheme avoids either the need to calculate many unoccupied levels as in time-dependent density functional theory (TDDFT) or the need for many self-consistent ensemble calculations. The symmetry-eigenstate Hartree-exchange (SEHX) approximation yields results comparable to standard TDDFT for atoms. With this formalism, SEHX yields approximate double-excitations, which are missed by adiabatic TDDFT.

background contribution method result interpretation main claim

What the classifier reports for each sentence. The number is the probability it gave the label.
#sentencerolethe authors' own workstates the main conclusionstrength
s0 A very specific ensemble of ground and excited states is shown to yield an exact formula for any excitation energy as a simple correction to the energy difference between orbitals of the Kohn-Sham ground state. contribution 0.69 0.86 0.84 asserted 1.00
s1 This alternative scheme avoids either the need to calculate many unoccupied levels as in time-dependent density functional theory (TDDFT) or the need for many self-consistent ensemble calculations. contribution 0.45 0.60 0.13 asserted 1.00
s2 The symmetry-eigenstate Hartree-exchange (SEHX) approximation yields results comparable to standard TDDFT for atoms. result 1.00 0.81 0.13 asserted 0.99
s3 With this formalism, SEHX yields approximate double-excitations, which are missed by adiabatic TDDFT. result 0.91 0.83 0.12 asserted 1.00

What kind of paper the classifier reports this is: method or tool 0.71 · evidence from proof or derivation 0.71.

What was examined, and what was not

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  • references and citing sentences
  • relations to other papers
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Every quoted sentence on this record is the authors'. Every label is from Pith's closed vocabulary, with the probability shown beside it. Every number in the measurements table is the authors', checked by code. Record as JSON

The paper
Original abstract

A very specific ensemble of ground and excited states is shown to yield an exact formula for any excitation energy as a simple correction to the energy difference between orbitals of the Kohn-Sham ground state. This alternative scheme avoids either the need to calculate many unoccupied levels as in time-dependent density functional theory (TDDFT) or the need for many self-consistent ensemble calculations. The symmetry-eigenstate Hartree-exchange (SEHX) approximation yields results comparable to standard TDDFT for atoms. With this formalism, SEHX yields approximate double-excitations, which are missed by adiabatic TDDFT.

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