Kohn-Sham inversion with mathematical guarantees

被引：0

作者：

Herbst, Michael F. ^{[1
,2
,3
]}

Bakkestuen, Vebjorn H. ^{[4
]}

Laestadius, Andre ^{[4
,5
]}

机构：

[1] Ecole Polytech Fed Lausanne, Math Mat Modelling MatMat, Inst Math, CH-1015 Lausanne, Switzerland

[2] Ecole Polytech Fed Lausanne, Inst Mat, CH-1015 Lausanne, Switzerland

[3] Ecole Polytech Fed Lausanne, Natl Ctr Computat Design & Discovery Novel Mat MAR, CH-1015 Lausanne, Switzerland

[4] Oslo Metropolitan Univ, Dept Comp Sci, N-0130 Oslo, Norway

[5] Univ Oslo, Hylleraas Ctr Quantum Mol Sci, Dept Chem, POB 1033 Blindern, N-0315 Oslo, Norway

来源：

PHYSICAL REVIEW B | 2025年 / 111卷 / 20期

基金：

欧洲研究理事会;

关键词：

DENSITY-FUNCTIONAL THEORY; EXCHANGE-CORRELATION POTENTIALS; TOTAL-ENERGY CALCULATIONS; ITERATIVE MINIMIZATION; ELECTRON-DENSITIES; ORBITAL ENERGIES; WAVE-FUNCTIONS; LIMITATIONS;

D O I：

10.1103/PhysRevB.111.205143

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We use an exact Moreau-Yosida regularized formulation to obtain the exchange-correlation potential for periodic systems. We reveal a profound connection between rigorous mathematical principles and efficient numerical implementation, which marks a successful application of a Moreau-Yosida-based inversion for physical systems. We develop a mathematically rigorous inversion algorithm that is demonstrated for representative bulk materials, specifically bulk silicon, gallium arsenide, and potassium chloride. Our inversion algorithm allows the construction of rigorous error bounds that we are able to verify numerically. This unlocks a pathway to analyze Kohn-Sham inversion methods, which we expect in turn to foster mathematical approaches for developing approximate functionals.

引用

页数：10

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