DeepPolaron ML-MD simulations show rutile electrons form Ti-localized polarons hopping along [001] with 39 meV barrier and 4.4e-2 cm2/Vs mobility, while anatase holes form O-localized polarons hopping to second neighbors with 139 meV barrier and 1.4e-3 cm2/Vs mobility.
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Toward reliable density func tional methods without adjustable parameters: The PBE0 model
12 Pith papers cite this work. Polarity classification is still indexing.
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MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
BN doping renders the planar-to-Dewar isomerization asymmetric via a B-C stabilized metastable intermediate whose transition state resembles an S0/S1 conical intersection, and targeted substitution red-shifts S1 while boosting oscillator strength and Dewar yield.
Crystal-field tensor rank in non-magnetic molecular solids sets selection rules for nuclear-spin conversion of embedded H2, demonstrated via IR spectra showing rank-dependent Delta-m channels in CO2, N2O, and NO2 hosts.
Orbital-optimized DFT with extended Löwdin formalism qualitatively reproduces multireference absorption spectra for single-determinant states but shows discrepancies for multi-configurational ones, with no systematic gain from exact exchange or self-interaction correction.
Experimental synthesis of phosphorus-doped triangulene superatomic graphene exhibiting tunable flat bands and half-metallic magnetism via oxygen functionalization.
Plane-wave OO-DFT reveals that single-augmented atomic basis sets produce inaccurate dipole moments for Rydberg states despite accurate excitation energies, with PBE0 giving the best agreement to higher-level references among tested functionals.
Experiments identify acenaphthene derivatives from C11H9+ reactivity with methylated naphthalenes and link them to efficient formation of acenaphthylene-like species in cold clouds.
New gas-phase measurements of C 1s binding energies in anthrone agree with ΔSCF calculations, and a benchmark of 44 core levels in molecules with 10-40 atoms yields a mean absolute error of 0.19 eV.
A finite-displacement workflow is established to isolate numerical artifacts causing imaginary phonon modes in MOF-5 and to analyze remaining modes via mapping and Monte Carlo distortions for dynamical stability assessment.
DFTB models for cerium allotropes were created that accurately predict band structures and energetic ordering by globally optimizing confining potentials to fit minimal DFT data and extract a many-body repulsive term.
Review summarizing theoretical foundations, recent algorithmic advances, open-shell singlet treatments, transition properties, and applications of orbital-optimized DFT to Rydberg, charge-transfer, and core excitations.
citing papers explorer
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Polaron Transport in TiO$_{2}$ from Machine Learning Molecular Dynamics
DeepPolaron ML-MD simulations show rutile electrons form Ti-localized polarons hopping along [001] with 39 meV barrier and 4.4e-2 cm2/Vs mobility, while anatase holes form O-localized polarons hopping to second neighbors with 139 meV barrier and 1.4e-3 cm2/Vs mobility.
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Reduction of finite-size effects for second-order M{\o}ller-Plesset perturbation theory with singularity subtraction
MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
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Asymmetric Planar-to-Dewar Isomerisation in BN-Doped Naphthalene: Mechanistic Implications for Molecular Solar Thermal Storage
BN doping renders the planar-to-Dewar isomerization asymmetric via a B-C stabilized metastable intermediate whose transition state resembles an S0/S1 conical intersection, and targeted substitution red-shifts S1 while boosting oscillator strength and Dewar yield.
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Environment-imposed selection rules for nuclear-spin conversion of H$_2$ in molecular crystals
Crystal-field tensor rank in non-magnetic molecular solids sets selection rules for nuclear-spin conversion of embedded H2, demonstrated via IR spectra showing rank-dependent Delta-m channels in CO2, N2O, and NO2 hosts.
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Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations II: Absorption Spectra
Orbital-optimized DFT with extended Löwdin formalism qualitatively reproduces multireference absorption spectra for single-determinant states but shows discrepancies for multi-configurational ones, with no systematic gain from exact exchange or self-interaction correction.
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Tunable Flat Bands and magnetism in Triangulene-based Superatomic Graphene
Experimental synthesis of phosphorus-doped triangulene superatomic graphene exhibiting tunable flat bands and half-metallic magnetism via oxygen functionalization.
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Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations I: Dipole Moments of Rydberg States
Plane-wave OO-DFT reveals that single-augmented atomic basis sets produce inaccurate dipole moments for Rydberg states despite accurate excitation energies, with PBE0 giving the best agreement to higher-level references among tested functionals.
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Acenaphthene Derivatives as Signatures of C$_{11}$H$_9^+$ Reactivity with Methylated Naphthalenes
Experiments identify acenaphthene derivatives from C11H9+ reactivity with methylated naphthalenes and link them to efficient formation of acenaphthylene-like species in cold clouds.
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A Practical Guide for Diagnosing Imaginary Phonon Modes in Metal--Organic Frameworks: The Case of MOF-5
A finite-displacement workflow is established to isolate numerical artifacts causing imaginary phonon modes in MOF-5 and to analyze remaining modes via mapping and Monte Carlo distortions for dynamical stability assessment.
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Determination of Density Functional Tight Binding Models for Cerium Allotropes
DFTB models for cerium allotropes were created that accurately predict band structures and energetic ordering by globally optimizing confining potentials to fit minimal DFT data and extract a many-body repulsive term.
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Orbital-optimized density functional calculations of excited electronic states: Recent advances and perspectives
Review summarizing theoretical foundations, recent algorithmic advances, open-shell singlet treatments, transition properties, and applications of orbital-optimized DFT to Rydberg, charge-transfer, and core excitations.