Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations-Reference-Cited by-同舟云学术

Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations

Published:2023-10-23 Issue:21 Volume:123 Page:12039-12104
ISSN:0009-2665
Container-title:Chemical Reviews
language:en
Short-container-title:Chem. Rev.

Author:

Mi Wenhui¹²³^ORCID,Luo Kai⁴,Trickey S. B.⁵^ORCID,Pavanello Michele⁶^ORCID

Affiliation:

1. Key Laboratory of Material Simulation Methods & Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, PR China

2. State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, PR China

3. International Center of Future Science, Jilin University, Changchun 130012, PR China

4. Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, PR China

5. Quantum Theory Project, Department of Physics and Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States

6. Department of Physics and Department of Chemistry, Rutgers University, Newark, New Jersey 07102, United States

Funder

Division of Chemistry

Basic Energy Sciences

Office of Advanced Cyberinfrastructure

U.S. Department of Energy

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.chemrev.2c00758

Reference697 articles.

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4. Gould, T. Welcome to Lab 2.0 Where Computers Replace Experimental Science. https://theconversation.com/welcome-to-lab-2-0-where-computers-replace-experimental-science-57271, Accessed on 10/03/2022.

5. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

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