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Seven useful questions in density functional theory.

Authors :
Crisostomo, Steven
Pederson, Ryan
Kozlowski, John
Kalita, Bhupalee
Cancio, Antonio C.
Datchev, Kiril
Wasserman, Adam
Song, Suhwan
Burke, Kieron
Source :
Letters in Mathematical Physics. Apr2023, Vol. 113 Issue 2, p1-39. 39p.
Publication Year :
2023

Abstract

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. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
03779017
Volume :
113
Issue :
2
Database :
Academic Search Index
Journal :
Letters in Mathematical Physics
Publication Type :
Academic Journal
Accession number :
163009091
Full Text :
https://doi.org/10.1007/s11005-023-01665-z