On the “Preconditioning” Function Used in Planewave DFT Calculations and its Generalization

DOI10.4208/CICP.060314.120215AzbMATH Open1388.65195OpenAlexW2471922540MaRDI QIDQ5372385FDOQ5372385

Authors Yunkai Zhou, James R. Chelikowsky, Xingyu Gao, Aihui Zhou 

Publication date 27 October 2017

Published in Communications in Computational Physics (Search for Journal in Brave)

Full work available at URL https://semanticscholar.org/paper/f6aacf86cb824064cbb1a7e3309463ff8492c7c7

Mathematics Subject Classification ID

Graphs and linear algebra (matrices, eigenvalues, etc.) (05C50) Eigenvalues, singular values, and eigenvectors (15A18) Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Numerical methods for discrete and fast Fourier transforms (65T50)

Recommendations

• Preconditioning orbital minimization method for planewave discretization
• A short survey on preconditioning techniques in spectral calculations
• Elliptic preconditioner for accelerating the self-consistent field iteration in Kohn-Sham density functional theory
• Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations
• Some Remarks on Preconditioning Molecular Dynamics
• Preconditioners in spectral approximation
• Preconditioned gradient flows for nonlinear eigenvalue problems and application to the Hartree-Fock functional
• Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations

Cited In (4)

• Solution of the Schrödinger equation for quasi-one-dimensional materials using helical waves
• Efficient spectral computation of the stationary states of rotating Bose-Einstein condensates by preconditioned nonlinear conjugate gradient methods
• Preconditioning orbital minimization method for planewave discretization
• KSSOLV 2.0: an efficient Matlab toolbox for solving the Kohn-Sham equations with plane-wave basis set

This page was built for publication: On the “Preconditioning” Function Used in Planewave DFT Calculations and its Generalization

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q5372385)