Optimized local basis set for Kohn-Sham density functional theory

DOI10.1016/j.jcp.2012.03.009zbMath1250.82002arXiv1108.0966OpenAlexW2141059065MaRDI QIDQ440653

Lexing Ying, Lin Lin, Jian-feng Lu, E. Weinan

Publication date: 19 August 2012

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

Full work available at URL: https://arxiv.org/abs/1108.0966

zbMATH Keywords

preconditioningGMRESmolecular dynamicselectronic structurediscontinuous GalerkinKohn-Sham density functional theoryoptimized local basis setPulay forcetrace minimization

Mathematics Subject Classification ID

Numerical optimization and variational techniques (65K10) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Iterative numerical methods for linear systems (65F10) NLS equations (nonlinear Schrödinger equations) (35Q55) Atomic physics (81V45) Statistical mechanics of solids (82D20) Statistical mechanics of metals (82D35) Preconditioners for iterative methods (65F08)

Related Items

Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations, Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation, Globally Constructed Adaptive Local Basis Set for Spectral Projectors of Second Order Differential Operators, A Mortar Spectral Element Method for Full-Potential Electronic Structure Calculations, Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation, Exponential convergence in \(H^1\) of \textit{hp}-FEM for Gevrey regularity with isotropic singularities, Numerical methods for Kohn–Sham density functional theory

Uses Software

• SelInv

Cites Work

• Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation
• Ab initio molecular simulations with numeric atom-centered orbitals
• Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh
• Pole-based approximation of the Fermi-Dirac function
• SelInv---An Algorithm for Selected Inversion of a Sparse Symmetric Matrix
• GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems
• An Interior Penalty Finite Element Method with Discontinuous Elements
• Nonconforming Elements in the Finite Element Method with Penalty