Electron Density Errors and Density-Driven Exchange-Correlation Energy Errors in Approximate Density Functional Calculations-Reference-Cited by-同舟云学术

Electron Density Errors and Density-Driven Exchange-Correlation Energy Errors in Approximate Density Functional Calculations

Published:2017-09-26 Issue:10 Volume:13 Page:4753-4764
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Mezei Pál D.¹^ORCID,Csonka Gábor I.¹^ORCID,Kállay Mihály¹^ORCID

Affiliation:

1. MTA-BME Lendület Quantum Chemistry Research Group, Department of Physical Chemistry and Materials Science and ‡Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, H-1521 Budapest, Hungary

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00550

Reference70 articles.

1. Perspective: Fifty years of density-functional theory in chemical physics

2. Inhomogeneous Electron Gas

3. Self-Consistent Equations Including Exchange and Correlation Effects

4. Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits

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