An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory

DOI10.1137/20M1355884zbMath1491.35402arXiv2007.14228OpenAlexW3045491593WikidataQ114074172 ScholiaQ114074172MaRDI QIDQ5864689

Yang Kuang, Guanghui Hu, Xin Liu, Bin Gao

Publication date: 8 June 2022

Published in: SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/2007.14228

zbMATH Keywords

scalabilitydensity functional theoryall-electron calculationstotal energy minimizationorthogonalization-free

Mathematics Subject Classification ID

Multigrid methods; domain decomposition for boundary value problems involving PDEs (65N55) Large-scale problems in mathematical programming (90C06) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) NLS equations (nonlinear Schrödinger equations) (35Q55) Parallel numerical computation (65Y05) Numerical bifurcation problems (65P30) Computational density functional analysis in statistical mechanics (82M36) PDE constrained optimization (numerical aspects) (49M41)

Related Items (4)

An SAV Method for Imaginary Time Gradient Flow Model in Density Functional Theory ⋮ A Linearized Structure-Preserving Numerical Scheme for a Gradient Flow Model of the KohnSham Density Functional Theory ⋮ A penalty-free infeasible approach for a class of nonsmooth optimization problems over the Stiefel manifold ⋮ A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron KohnSham Model

Uses Software

• Gmsh
• GAMESS
• WIEN2k
• ABINIT
• GAUSSIAN
• NWChem
• Quantum Espresso
• Libxc
• lobpcg.m

Cites Work

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