Accurate parameterization of the kinetic energy functional for calculations using exact-exchange-Reference-Cited by-同舟云学术

Accurate parameterization of the kinetic energy functional for calculations using exact-exchange

Published:2022-01-14 Issue:2 Volume:156 Page:024107
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Kumar Shashikant¹²,Sadigh Babak¹,Zhu Siya¹³,Suryanarayana Phanish²^ORCID,Hamel Sebastian¹^ORCID,Gallagher Brian⁴,Bulatov Vasily⁵,Klepeis John¹,Samanta Amit¹^ORCID

Affiliation:

1. Physics Division, Lawrence Livermore National Laboratory, Livermore, California 94550, USA

2. College of Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA

3. School of Engineering, Brown University, Providence, Rhode Island 02912, USA

4. Applications, Simulations and Quality Division, Lawrence Livermore National Laboratory, Livermore, California 94550, USA

5. Materials Science Division, Lawrence Livermore National Laboratory, Livermore, California 94550, USA

Funder

Lawrence Livermore National Laboratory

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/am-pdf/10.1063/5.0065217

Reference65 articles.

1. Self-Consistent Equations Including Exchange and Correlation Effects

2. Inhomogeneous Electron Gas

3. Bypassing the Kohn-Sham equations with machine learning

4. The physics of simple metal clusters: self-consistent jellium model and semiclassical approaches

5. Ab initiomolecular dynamics for liquid metals

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. Kohn–Sham accuracy from orbital-free density functional theory via Δ-machine learning;The Journal of Chemical Physics;2023-12-26

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