MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
Toward reliable density func tional methods without adjustable parameters: The PBE0 model
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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.
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.
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.
citing papers explorer
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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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Does the total energy difference method for modelling core level photoemission fail for bigger molecules?
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.
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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.