Random Structure Searching with Orbital-Free Density Functional Theory-Reference-Cited by-同舟云学术

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Random Structure Searching with Orbital-Free Density Functional Theory

Published:2021-02-15 Issue:7 Volume:125 Page:1650-1660
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Witt William C.¹,Shires Benjamin W. B.¹,Tan Chuin Wei²,Jankowski Wojciech J.³,Pickard Chris J.¹⁴^ORCID

Affiliation:

1. Department of Materials Science and Metallurgy, University of Cambridge, Cambridge, U.K.

2. Downing College, University of Cambridge, Cambridge, U.K.

3. Trinity College, University of Cambridge, Cambridge, U.K.

4. Advanced Institute for Materials Research, Tohoku University, Sendai, Japan

Funder

Engineering and Physical Sciences Research Council

Rhodes Scholarships

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.0c11030

Reference75 articles.

1. Ab initiorandom structure searching

2. Prediction and Calculation of Crystal Structures

3. Structure prediction drives materials discovery

4. Inhomogeneous Electron Gas

5. Self-Consistent Equations Including Exchange and Correlation Effects

Cited by 11 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. Effective Wang-Teter kernels for improved orbital-free density functional theory simulations;Physical Review B;2024-08-12

2. Recent advancements and challenges in orbital‐free density functional theory;WIREs Computational Molecular Science;2024-05

3. Electronic, Thermoelectric and Magnetic Properties of Ternary Telluride Kalte2 and Kinte2 from Theoretical Perspective;2024

4. Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations;Chemical Reviews;2023-10-23

5. Truncated nonlocal kinetic energy density functionals for simple metals and silicon;Physical Review B;2023-08-24

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