Preconditioning orbital minimization method for planewave discretization

DOI10.1137/16M1068670zbMATH Open1365.65273arXiv1603.09724MaRDI QIDQ5737751FDOQ5737751

Haizhao Yang, Jianfeng Lu

Publication date: 30 May 2017

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

Abstract: We present an efficient preconditioner for the orbital minimization method when the Hamiltonian is discretized using planewaves (i.e., pseudospectral method). This novel preconditioner is based on an approximate Fermi operator projection by pole expansion, combined with the sparsifying preconditioner to efficiently evaluate the pole expansion for a wide range of Hamiltonian operators. Numerical results validate the performance of the new preconditioner for the orbital minimization method, in particular, the iteration number is reduced to $O(1)$ and often only a few iterations are enough for convergence.

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

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zbMATH Keywords

numerical resultspreconditioningpseudospectral methodHamiltonian operatorsKohn-Sham density functional theoryorbital minimization methodpole expansionsparsifying preconditionerFermi operator projection

Mathematics Subject Classification ID

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

Cites Work

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Cited In (8)

• Triangularized orthogonalization-free method for solving extreme eigenvalue problems
• On the convergence of orthogonalization-free conjugate gradient method for extreme eigenvalues of Hermitian matrices: a Riemannian optimization interpretation
• Efficient pseudospectral Legendre preconditioner for minimum time orbit problem
• ELSI -- an open infrastructure for electronic structure solvers
• On the “Preconditioning” Function Used in Planewave DFT Calculations and its Generalization
• Orbital minimization method with \(\ell^{1}\) regularization
• ELSI: a unified software interface for Kohn-Sham electronic structure solvers
• A distributed block Chebyshev-Davidson algorithm for parallel spectral clustering

Uses Software

• FEAST
• Elemental
• PFFT
• lobpcg.m

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