Accurate real-time evolution of electron densities and ground-state properties from generalized Kohn-Sham theory

2019/09/30 by M. J. P. Hodgson, J. Wetherell, Jack Wetherell
Materials Science · Mathematics · Physics and Astronomy · #Adiabatic process #Advanced Chemical Physics Studies #Density functional theory #Electron #Fermi gas #Ground state #Kohn–Sham equations #Local-density approximation #Machine Learning in Materials Science #Mathematical analysis #Mathematics #Multiplicative function #Physics #Quantum mechanics #Spectroscopy and Quantum Chemical Studies #Statistical physics #Time-dependent density functional theory #cond-mat.str-el #physics.chem-ph #physics.comp-ph

paper · pdf · doi:10.1103/physreva.101.032502

published as Phys. Rev. A 101, 032502 (2020) · 8 pages, 7 figures

arxiv created 2020/01/11 · openalex publication_date 2020/03/02 · arxiv updated 2021/01/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

The exact static and time-dependent Kohn-Sham (KS) exchange-correlation potential is extremely challenging to approximate as it is a local multiplicative potential that depends on the electron density everywhere in the system. The KS approach can be generalized by allowing part of the potential to be spatially nonlocal. We take this nonlocal part to be that of unrestricted Hartree-Fock theory. The additional local correlation potential in principle ensures that the single-particle density exactly equals the many-body density. In our case, the local correlation potential is predominantly nearsighted in its dependence on the density and hence an (adiabatic) local-density approximation to this potential yields accurate ground-state properties and real-time densities for one-dimensional test systems.

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