How Does HF-DFT Achieve Chemical Accuracy for Water Clusters?-Reference-Cited by-同舟云学术

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How Does HF-DFT Achieve Chemical Accuracy for Water Clusters?

Published:2024-06-28 Issue:13 Volume:20 Page:5517-5527
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Kaplan Aaron D.¹^ORCID,Shahi Chandra²^ORCID,Sah Raj K.³,Bhetwal Pradeep⁴,Kanungo Bikash⁵,Gavini Vikram⁵⁶^ORCID,Perdew John P.²³^ORCID

Affiliation:

1. Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

2. Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, United States

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

4. Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States

5. Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan 48109, United States

6. Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109, United States

Funder

Basic Energy Sciences

Materials Sciences and Engineering Division

Temple University

Army Research Laboratory

National Science Foundation

Division of Materials Research

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00560

Reference66 articles.

1. Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

2. Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

3. Self-interaction correction to density-functional approximations for many-electron systems

4. How Good Is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What Is So Right about the Hartree–Fock Density?

5. Strongly Constrained and Appropriately Normed Semilocal Density Functional

Cited by 2 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Ab Initio Simulation of Liquid Water without Artificial High Temperature;Journal of Chemical Theory and Computation;2024-09-02

2. Correcting Dispersion Corrections with Density-Corrected DFT;Journal of Chemical Theory and Computation;2024-08-09

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