Optimal power series expansions of the Kohn-Sham potential

DOI10.1140/EPJB/E2018-90189-2MaRDI QIDQ6108536zbMATH OpenWikidataFDO

Authors Timothy J. Callow, Nikitas I. Gidopoulos

Publication date 26 July 2023

Published in The European Physical Journal B. Condensed Matter and Complex Systems (Search for Journal in Brave)

Copyright license Creative Commons Attribution 4.0 International

Full work available at URL https://arxiv.org/abs/1805.12239

Mathematics Subject Classification ID

Quantum coherence, entanglement, quantum correlations (81P40)

Abstract: A fundamental weakness of density functional theory (DFT) is the difficulty in making systematic improvements to approximations for the exchange and correlation functionals. In this paper, we follow a wave-function-based approach [N.I. Gidopoulos, Phys. Rev. A, 83, 040502 (2011)] to develop perturbative expansions of the Kohn-Sham (KS) potential. Our method is not impeded by the problem of variational collapse of the second-order correlation energy functional. Arguing physically that a small magnitude of the correlation energy implies weak perturbation and hence fast convergence of the perturbative expansion for the interacting state and for the KS potential, we discuss several choices for the zeroth-order Hamiltonian in such expansions. Our first two choices yield KS potentials containing only Hartree and exchange terms: the exchange-only optimized effective potential (xOEP), also known as the exact-exchange potential (EXX), and the Local Fock exchange (LFX) potential. Finally, we choose the zeroth order Hamiltonian that corresponds to minimum magnitude of the second order correlation energy, aiming to obtain at first order the most accurate approximation for the KS potential with Hartree, exchange and correlation character.

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Cites work

• Density functional theory. An advanced course.

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(3)

• Local exchange potentials for electronic structure calculations
• The optimized effective potential for atoms and semiconductors
• Special issue in honor of Eberhard K.U. Gross for his 65th birthday

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