Preconditioning Orbital Minimization Method for Planewave Discretization

DOI10.1137/16M1068670zbMath1365.65273arXiv1603.09724MaRDI QIDQ5737751

Haizhao Yang, Jian-feng Lu

Publication date: 30 May 2017

Published in: Multiscale Modeling & Simulation (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1603.09724

zbMATH Keywords

numerical resultspseudospectral methodpreconditioningHamiltonian operatorsKohn-Sham density functional theoryorbital minimization methodpole expansionsparsifying preconditionerFermi operator projection

Mathematics Subject Classification ID

Spectral, collocation and related methods for initial value and initial-boundary value problems involving PDEs (65M70) Numerical methods for Hamiltonian systems including symplectic integrators (65P10) Discretization methods and integrators (symplectic, variational, geometric, etc.) for dynamical systems (37M15) Preconditioners for iterative methods (65F08)

Related Items

Orbital minimization method with \(\ell^{1}\) regularization, ELSI -- an open infrastructure for electronic structure solvers, A distributed block Chebyshev-Davidson algorithm for parallel spectral clustering, ELSI: a unified software interface for Kohn-Sham electronic structure solvers, Triangularized orthogonalization-free method for solving extreme eigenvalue problems

Uses Software

• FEAST
• Elemental
• PFFT
• lobpcg.m

Cites Work

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