Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance-Reference-Cited by-同舟云学术

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Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance

Published:2020-02-11 Issue:6 Volume:16 Page:3757-3785
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ko Hsin-Yu¹²^ORCID,Jia Junteng¹,Santra Biswajit²³^ORCID,Wu Xifan³,Car Roberto²⁴,DiStasio Jr. Robert A.¹^ORCID

Affiliation:

1. Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States

2. Department of Chemistry, Princeton University, Princeton, New Jersey 08544, United States

3. Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, United States

4. Department of Physics, Princeton University, Princeton, New Jersey 08544, United States

Funder

Cornell University

Office of Science

Division of Materials Research

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b01167

Reference156 articles.

1. Inhomogeneous Electron Gas

2. Self-Consistent Equations Including Exchange and Correlation Effects

3. The density functional formalism, its applications and prospects

4. Perspective on density functional theory

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