Exchange-Correlation Potentials and Energy Densities through Orbital Averaging and Aufbau Integration DOI
Vaibhav Khanna, Bikash Kanungo,

Jeffrey Hatch

et al.

The Journal of Physical Chemistry A, Journal Year: 2025, Volume and Issue: unknown

Published: April 29, 2025

Exchange-correlation potentials (vxc) and energy densities (exc) are derived for integer fractional electron counts using an orbital-averaged (OA) Kohn-Sham (KS) inversion procedure. The reference come from full configuration interaction (FCI) in a Slater orbital basis. OA accurately capture key features of vxc, including the asymptotic -1/r decay step discontinuity associated with transitions series atoms He through Ne. exc produced aufbau path integral. reach good agreement total Exc values. By providing FCI-derived KS quantities─vxc, exc, contributions─this workflow can be instrumental development improved XC functionals that bridge wavefunction-level accuracy computational efficiency density functional theory.

Language: Английский

Exchange-Correlation Potentials and Energy Densities through Orbital Averaging and Aufbau Integration DOI
Vaibhav Khanna, Bikash Kanungo,

Jeffrey Hatch

et al.

The Journal of Physical Chemistry A, Journal Year: 2025, Volume and Issue: unknown

Published: April 29, 2025

Exchange-correlation potentials (vxc) and energy densities (exc) are derived for integer fractional electron counts using an orbital-averaged (OA) Kohn-Sham (KS) inversion procedure. The reference come from full configuration interaction (FCI) in a Slater orbital basis. OA accurately capture key features of vxc, including the asymptotic -1/r decay step discontinuity associated with transitions series atoms He through Ne. exc produced aufbau path integral. reach good agreement total Exc values. By providing FCI-derived KS quantities─vxc, exc, contributions─this workflow can be instrumental development improved XC functionals that bridge wavefunction-level accuracy computational efficiency density functional theory.

Language: Английский

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