Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations

DOI10.1016/j.jcp.2016.12.052zbMath1375.82015arXiv1510.06489MaRDI QIDQ1685442

Chao Yang, Wei Hu, Lin Lin, Gaigong Zhang, John Ernest Pask

Publication date: 14 December 2017

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1510.06489

zbMATH Keywords

molecular dynamics; electronic structure; discontinuous Galerkin; Kohn-Sham density functional theory; Pulay force; adaptive local basis set; Hellmann-Feynman force

Mathematics Subject Classification ID

65F15: Numerical computation of eigenvalues and eigenvectors of matrices

82B10: Quantum equilibrium statistical mechanics (general)

Uses Software

• ONETEP
• SIESTA
• ABINIT
• DGDFT