An approximate eigensolver for self-consistent field calculations

DOI10.1007/s11075-013-9751-6zbMath1317.65098OpenAlexW2016672917MaRDI QIDQ398605

Harald Hofstätter, Othmar Koch

Publication date: 15 August 2014

Published in: Numerical Algorithms (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s11075-013-9751-6

zbMATH Keywords

numerical exampleerror analysisgeneralized eigenvalue problemdensity functional theoryparallelizationiterative diagonalizationelectronic structure computations

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Parallel numerical computation (65Y05) Applications to the sciences (65Z05) Preconditioners for iterative methods (65F08)

Related Items (1)

Fast solution of Schrödinger's equation using linear combinations of plane waves

Uses Software

• WIEN2k
• JDQZ

Cites Work

• Unnamed Item
• Electronic structure calculations of solids using the WIEN2k package for material sciences
• Rapid iterative method for electronic-structure eigenproblems using localised basis functions
• The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
• Jacobians of symmetric polynomials
• Jacobi-Davidson type methods for generalized eigenproblems and polynomial eigenproblems
• Iterative diagonalization in augmented plane wave based methods in electronic structure calculations
• On the Convergence of the Self-Consistent Field Iteration for a Class of Nonlinear Eigenvalue Problems
• The Davidson Method
• A new method for diagonalising large matrices
• A Jacobi–Davidson Iteration Method for Linear Eigenvalue Problems
• Solving large nonlinear generalized eigenvalue problems from density functional theory calculations in parallel

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