Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package-Reference-Cited by-同舟云学术

Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package

Published:2016-11-28 Issue:20 Volume:145 Page:204114
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Womack James C.¹^ORCID,Mardirossian Narbe²,Head-Gordon Martin²³,Skylaris Chris-Kriton¹

Affiliation:

1. School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom

2. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, USA

3. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

Funder

Engineering and Physical Sciences Research Council (EPSRC)

U.S. Department of Energy (DOE)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/1.4967960

Reference120 articles.

1. Self-Consistent Equations Including Exchange and Correlation Effects

2. Jacob’s ladder of density functional approximations for the exchange-correlation energy

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

4. The term “meta-GGA” has historically been applied to exchange-correlation functionals which depend upon the Laplacian of the density, ∇2n, and/or the kinetic energy density, τ (see, for example, Refs. 2 and 3). In the context of this paper we follow the more recent convention of considering τ-dependence as the defining feature of the meta-GGA family (as in Refs. 19 and 20).

5. Linear scaling electronic structure methods

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