Literature DB >> 10011472

Orbital-free kinetic-energy functionals for first-principles molecular dynamics.

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Abstract

Year:  1994        PMID： 10011472     DOI： 10.1103/physrevb.49.5220

Source DB:  PubMed          Journal:  Phys Rev B Condens Matter        ISSN： 0163-1829


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  3 in total

1.  Random Structure Searching with Orbital-Free Density Functional Theory.

Authors:  William C Witt; Benjamin W B Shires; Chuin Wei Tan; Wojciech J Jankowski; Chris J Pickard
Journal:  J Phys Chem A       Date:  2021-02-15       Impact factor: 2.781

2.  Nonlocal pseudopotential energy density functional for orbital-free density functional theory.

Authors:  Qiang Xu; Cheng Ma; Wenhui Mi; Yanchao Wang; Yanming Ma
Journal:  Nat Commun       Date:  2022-03-16       Impact factor: 14.919

3.  Machine Learning Approaches toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and Its Functional Derivative.

Authors:  Ralf Meyer; Manuel Weichselbaum; Andreas W Hauser
Journal:  J Chem Theory Comput       Date:  2020-08-25       Impact factor: 6.006
  3 in total

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