Numerical aspect of large-scale electronic state calculation for flexible device material

DOI10.1007/s13160-019-00358-2zbMath1418.65048arXiv1808.02027OpenAlexW3103574701WikidataQ127987774 ScholiaQ127987774MaRDI QIDQ2318519

Takeo Hoshi, Takatoshi Fujita, Kohsuke Kakuda, Hiroto Imachi, Hiroyuki Matsui, Akiyoshi Kuwata

Publication date: 15 August 2019

Published in: Japan Journal of Industrial and Applied Mathematics (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1808.02027

zbMATH Keywords

generalized eigenvalue problemmassively parallel supercomputerlarge-scale electronic state calculationorganic flexible device

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Applications to the sciences (65Z05)

Related Items

Performance prediction of massively parallel computation by Bayesian inference, Verified eigenvalue and eigenvector computations using complex moments and the Rayleigh-Ritz procedure for generalized Hermitian eigenvalue problems, Complex moment-based eigensolver coupled with two Krylov subspaces, An a posteriori verification method for generalized real-symmetric eigenvalue problems in large-scale electronic state calculations, Verified partial eigenvalue computations using contour integrals for Hermitian generalized eigenproblems, A Domain Decomposition Rayleigh--Ritz Algorithm for Symmetric Generalized Eigenvalue Problems

Uses Software

• ScaLAPACK
• MatrixMarket
• FEAST
• Gromacs
• zPARES
• ELPA
• GitHub
• EigenKernel
• EigenExa
• ELSES
• k-ep

Cites Work

• Unnamed Item
• Ab initio molecular simulations with numeric atom-centered orbitals
• A projection method for generalized eigenvalue problems using numerical integration.
• Solution of the \(k\)-th eigenvalue problem in large-scale electronic structure calculations
• A Thick-Restart Lanczos Algorithm with Polynomial Filtering for Hermitian Eigenvalue Problems
• Electronic Structure