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.2016.12.052zbMath1375.82015arXiv1510.06489OpenAlexW2962946439MaRDI QIDQ1685442

Gaigong Zhang, Lin Lin, Wei Hu, Chao Yang, 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 dynamicselectronic structurediscontinuous GalerkinKohn-Sham density functional theoryPulay forceadaptive local basis setHellmann-Feynman force

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Quantum equilibrium statistical mechanics (general) (82B10)

Related Items

Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory, A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron KohnSham Model, SQDFT: spectral quadrature method for large-scale parallel \(\mathcal{O}(N)\) Kohn-Sham calculations at high temperature, A discontinuous Galerkin scheme for full-potential electronic structure calculations, Globally Constructed Adaptive Local Basis Set for Spectral Projectors of Second Order Differential Operators, Orbital-enriched flat-top partition of unity method for the Schrödinger eigenproblem, An asymptotics-based adaptive finite element method for Kohn-Sham equation, Gaussian basis implementation of the charge patching method, Numerical methods for Kohn–Sham density functional theory, NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations

Uses Software

• ONETEP
• SIESTA
• ABINIT
• DGDFT

Cites Work

• Numerical solution of the Kohn-Sham equation by finite element methods with an adaptive mesh redistribution technique
• Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation
• Optimized local basis set for Kohn-Sham density functional theory
• Ab initio molecular simulations with numeric atom-centered orbitals
• A posteriori error estimator for adaptive local basis functions to solve Kohn-Sham density functional theory
• Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems
• An Interior Penalty Finite Element Method with Discontinuous Elements
• Unified Analysis of Discontinuous Galerkin Methods for Elliptic Problems
• Adaptive Finite Element Approximations for Kohn--Sham Models
• Linear Scaling Discontinuous Galerkin Density Matrix Minimization Method with Local Orbital Enriched Finite Element Basis: 1-D Lattice Model System
• Electronic Structure
• Nonconforming Elements in the Finite Element Method with Penalty
• Forces in Molecules