Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors-Reference-Cited by-同舟云学术

Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors

Published:2021-10-28 Issue:16 Volume:155 Page:164102
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Lee Joonho¹^ORCID,Feng Xintian²^ORCID,Cunha Leonardo A.³^ORCID,Gonthier Jérôme F.³^ORCID,Epifanovsky Evgeny²,Head-Gordon Martin³^ORCID

Affiliation:

1. Department of Chemistry, Columbia University, New York, New York 10027,, USA

2. Q-Chem, Inc., Pleasanton, California 94588, USA

3. Department of Chemistry, University of California, Berkeley, Berkeley, California 94720, USA

Funder

National Institutes of Health

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0069177

Reference104 articles.

1. Atomic orbital Laplace-transformed second-order Møller–Plesset theory for periodic systems

2. Equation-of-motion coupled-cluster study on exciton states of polyethylene with periodic boundary condition

3. Resolution of the identity atomic orbital Laplace transformed second order Møller–Plesset theory for nonconducting periodic systems

4. Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications

5. Cryscor: a program for the post-Hartree–Fock treatment of periodic systems

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