Single-precision open-shell CCSD and CCSD(T) calculations on graphics processing units-Reference-Cited by-同舟云学术

Single-precision open-shell CCSD and CCSD(T) calculations on graphics processing units

Published:2020 Issue:43 Volume:22 Page:25103-25111
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Wang Zhifan¹²³⁴^ORCID,Guo Minggang⁵⁶³⁴,Wang Fan⁵⁶³⁴^ORCID

Affiliation:

1. College of Chemistry and Life Science/Sichuan Provincial Key Laboratory for Structural Optimization and Application of Functional Molecules

2. Chengdu Normal University

3. Chengdu

4. P. R. China

5. Institute of Atomic and Molecular Physics

6. Sichuan University

Abstract

It has been shown that coupled-cluster calculations with single-precision data are able to provide correlation energy with insignificant loss of accuracy.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP03800H

Reference42 articles.

1. Coupled-cluster theory in quantum chemistry

2. A fifth-order perturbation comparison of electron correlation theories

3. Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?

4. R. C. Walker and A. W.Götz , Electronic Structure Calculations on Graphics Processing Units , Wiley Online Library , 2016

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