Regularized Localized Molecular Orbitals in a Divide-and-Conquer Approach for Linear Scaling Calculations-Reference-Cited by-同舟云学术

Regularized Localized Molecular Orbitals in a Divide-and-Conquer Approach for Linear Scaling Calculations

Published:2022-04-13 Issue:5 Volume:18 Page:2975-2982
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Peng Liang¹,Peng Daoling¹,Gu Feng Long¹^ORCID,Yang Weitao²^ORCID

Affiliation:

1. Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education; School of Environment, South China Normal University, Guangzhou 510006, People’s Republic of China

2. Department of Chemistry, Duke University, Box 90346, Durham, North Carolina 27708-0346, United States

Funder

Foundation for the National Institutes of Health

National Natural Science Foundation of China

Guangdong-Hong Kong Technology Cooperation Funding Scheme

National Key R&D Program of China

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00142

Reference50 articles.

1. Direct calculation of electron density in density-functional theory

2. Large scale electronic structure calculations

3. Density-matrix electronic-structure method with linear system-size scaling

4. Orbital formulation for electronic-structure calculations with linear system-size scaling

5. Order-Nmethods in self-consistent density-functional calculations

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