Seven useful questions in density functional theory

被引：8

作者：

Crisostomo, Steven ^{[1
]}

Pederson, Ryan ^{[1
]}

Kozlowski, John ^{[2
]}

Kalita, Bhupalee ^{[2
]}

Cancio, Antonio C. ^{[3
]}

Datchev, Kiril ^{[4
]}

Wasserman, Adam ^{[5
,6
]}

Song, Suhwan ^{[2
,7
]}

Burke, Kieron ^{[1
,2
]}

机构：

[1] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA

[2] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA

[3] Ball State Univ, Dept Phys & Astron, Muncie, IN 47304 USA

[4] Purdue Univ, Dept Math, W Lafayette, IN 47907 USA

[5] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA

[6] Purdue Univ, Dept Phys & Astron, W Lafayette, IN 47907 USA

[7] Yonsei Univ, Dept Chem, Seoul 03722, South Korea

来源：

LETTERS IN MATHEMATICAL PHYSICS | 2023年 / 113卷 / 02期

关键词：

Density functional theory; Electronic structure theory; Semiclassical physics; Quantum chemistry; Quantum physics; QUANTUM COMPUTATIONAL ADVANTAGE; EXCHANGE-CORRELATION-ENERGY; GROUND-STATE ENERGIES; LEVY-LIEB PRINCIPLE; THOMAS-FERMI THEORY; HARTREE-FOCK; ADIABATIC CONNECTION; STATISTICAL ATOM; ELECTRON-DENSITY; WAVE-FUNCTION;

D O I：

10.1007/s11005-023-01665-z

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We explore a variety of unsolved problems in density functional theory, where mathematicians might prove useful. We give the background and context of the different problems, and why progress toward resolving them would help those doing computations using density functional theory. Subjects covered include the magnitude of the kinetic energy in Hartree-Fock calculations, the shape of adiabatic connection curves, using the constrained search with input densities, densities of states, the semiclassical expansion of energies, the tightness of Lieb-Oxford bounds, and how we decide the accuracy of an approximate density.

引用

页数：39

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