Development of New Density Functional Approximations

Neil Qiang Su; Xin Xu

doi:10.1146/annurev-physchem-052516-044835

Development of New Density Functional Approximations

Annu Rev Phys Chem. 2017 May 5:68:155-182. doi: 10.1146/annurev-physchem-052516-044835. Epub 2017 Feb 22.

Authors

Neil Qiang Su^{1

2

3

4}, Xin Xu^{1

2

3

4}

Affiliations

¹ Collaborative Innovation Center of Chemistry for Energy Materials, Fudan University, Shanghai 200433, China; email: xxchem@fudan.edu.cn.
² Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Fudan University, Shanghai 200433, China.
³ MOE Key Laboratory of Computational Physical Sciences, Fudan University, Shanghai 200433, China.
⁴ Department of Chemistry, Fudan University, Shanghai 200433, China.

PMID: 28226221
DOI: 10.1146/annurev-physchem-052516-044835

Abstract

Kohn-Sham density functional theory has become the leading electronic structure method for atoms, molecules, and extended systems. It is in principle exact, but any practical application must rely on density functional approximations (DFAs) for the exchange-correlation energy. Here we emphasize four aspects of the subject: (a) philosophies and strategies for developing DFAs; (b) classification of DFAs;

Keywords: density functional theory; exchange-correlation functional; many-body interactions.

(c) major sources of error in existing DFAs; and (d) some recent developments and future directions.

Publication types

Research Support, Non-U.S. Gov't