Back to Search Start Over

Exact exchange-correlation potentials from ground-state electron densities

Authors :
Bikash Kanungo
Paul M. Zimmerman
Vikram Gavini
Source :
Nature Communications, Vol 10, Iss 1, Pp 1-9 (2019)
Publication Year :
2019
Publisher :
Nature Portfolio, 2019.

Abstract

The inverse DFT problem of mapping the ground-state density to its exchange correlation potential has been numerically challenging so far. Here, the authors propose an approach for an accurate solution to the inverse DFT problem, enabling the evaluation of exact exchange and correlation potential from an ab initio density.

Subjects

Subjects :
Science

Details

Language :
English
ISSN :
20411723
Volume :
10
Issue :
1
Database :
Directory of Open Access Journals
Journal :
Nature Communications
Publication Type :
Academic Journal
Accession number :
edsdoj.89c41f32c334fe8bb9303a303e212fd
Document Type :
article
Full Text :
https://doi.org/10.1038/s41467-019-12467-0