Optimized local basis set for Kohn-Sham density functional theory

DOI10.1016/J.JCP.2012.03.009zbMATH Open1250.82002arXiv1108.0966OpenAlexW2141059065MaRDI QIDQ440653FDOQ440653

Authors: Lexing Ying, Lin Lin, Jianfeng Lu, Weinan E 

Publication date: 19 August 2012

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

Abstract: We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn-Sham density functional theory for both insulating and metallic systems. The optimized local basis functions are obtained by solving a minimization problem in an admissible set determined by a large number of primitive basis functions. Using the optimized local basis set, the electron energy and the atomic force can be calculated accurately with a small number of basis functions. The Pulay force is systematically controlled and is not required to be calculated, which makes the optimized local basis set an ideal tool for ab initio molecular dynamics and structure optimization. We also propose a preconditioned Newton-GMRES method to obtain the optimized local basis functions in practice. The optimized local basis set is able to achieve high accuracy with a small number of basis functions per atom when applied to a one dimensional model problem.

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

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zbMATH Keywords

preconditioningdiscontinuous GalerkinGMRESmolecular dynamicselectronic structureKohn-Sham density functional theoryoptimized local basis setPulay forcetrace minimization

Mathematics Subject Classification ID

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

Cites Work

• 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
• 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
• Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation

Cited In (8)

• Numerical methods for Kohn–Sham density functional theory
• 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
• A posteriori error estimator for adaptive local basis functions to solve Kohn-Sham density functional theory
• Exponential convergence in \(H^1\) of \textit{hp}-FEM for Gevrey regularity with isotropic singularities
• 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
• Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation

Uses Software

• SelInv

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