Local exchange potentials for electronic structure calculations
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Nonlinear elliptic equations (35J60) Nonlinear eigenvalue problems and nonlinear spectral theory for PDEs (35P30) Applications of operator theory in the physical sciences (47N50) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05)
Abstract: The Hartree-Fock exchange operator is an integral operator arising in the Hartree-Fock method and replaced by a multiplicative operator (a local potential) in Kohn-Sham density functional theory. This article presents a detailed analysis of the mathematical properties of various local approximations to the nonlocal Hartree-Fock exchange operator, including the Slater potential, the optimized effective potential (OEP), the Krieger-Li-Iafrate (KLI) and common energy-denominator approximations (CEDA) to the OEP, and the effective local potential (ELP). In particular, we show that the Slater, KLI, CEDA potentials and the ELP can all be defined as solutions to certain variational problems. We also provide a rigorous derivation of the integral OEP equation and establish the existence of a solution to a system of coupled nonlinear partial differential equations defining the Slater approximation to the Hartree-Fock equations.
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- Optimal power series expansions of the Kohn-Sham potential
- Does an exact local exchange potential exist?
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- The variational splitting method for the multi-configuration time-dependent Hartree-Fock equations for atoms
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Cited in
(17)- LOCAL APPROXIMATION FOR THE HARTREE–FOCK EXCHANGE POTENTIAL: A DEFORMATION APPROACH
- Exact asymptotic solution of the Della Sala-Görling integral equation for the exchange-only potential for Be-like atomic ions at large Z
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- On the ``generalized Slater approximation
- Practical electronic ground- and excited-state calculation method for lanthanide complexes based on frozen core potential approximation to \(4f\) electrons
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