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Density perturbation theory
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DOI：10.1063/1.4927433.png)
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Abstract
En 中文
Despite the fundamental importance of electron density in density functional theory, perturbations are still usually dealt with using Hartree-Fock-like orbital equations known as coupled-perturbed Kohn-Sham (CPKS). As an alternative, we develop a perturbation theory that solves for the perturbed density directly, removing the need for CPKS. This replaces CPKS with a true Hohenberg-Kohn density perturbation theory. In CPKS, the perturbed density is found in the basis of products of occupied and virtual orbitals, which becomes ever more over-complete as the size of the orbital basis set increases. In our method, the perturbation to the density is expanded in terms of a series of density basis functions and found directly. It is possible to solve for the density in such a way that it makes the total energy stationary even if the density basis is incomplete. (C) 2015 AIP Publishing LLC.
Keywords:
LINEAR-COMBINATION
FUNCTIONAL THEORY
2ND DERIVATIVES
WAVE-FUNCTIONS
ENERGY
IMPLEMENTATION
EXPANSION
INTEGRALS
SOLIDS
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