New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 2. Linear-scaling computational algorithms and parallelization-Reference-Cited by-同舟云学术

New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 2. Linear-scaling computational algorithms and parallelization

Published:2019 Issue:57 Volume:9 Page:33310-33336
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Manz Thomas A.¹²³⁴^ORCID,Chen Taoyi¹²³⁴^ORCID

Affiliation:

1. Department of Chemical & Materials Engineering

2. New Mexico State University

3. Las Cruces

4. USA

Abstract

Linear-scaling algorithms were developed to compute atom-in-material polarizabilities and dispersion coefficients using MCLF and TS-SCS methods.

Funder

Division of Materials Research

Office of Cyberinfrastructure

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/RA/C9RA01983A

Reference67 articles.

1. New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy

2. Accurate and Efficient Method for Many-Body van der Waals Interactions

3. Long-range correlation energy calculated from coupled atomic response functions

4. Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

5. Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids

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