Unconstrained energy functionals for electronic structure calculations

DOI10.1006/jcph.1998.6181zbMath0923.65089OpenAlexW1998134546MaRDI QIDQ1284561

Horst D. Simon, Bernd G. Pfrommer, James W. Demmel

Publication date: 28 October 1999

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://digital.library.unt.edu/ark:/67531/metadc702992/

zbMATH Keywords

convergencenumerical exampleenergy functionalSchrödinger equationdensity functional theoryconjugate gradientselectronic structurequantum-mechanical systemdiamond crystal

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) PDEs in connection with quantum mechanics (35Q40) Applications to the sciences (65Z05)

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Cites Work

• Unnamed Item
• A new look at the Lanczos algorithm for solving symmetric systems of linear equations
• Numerische Mathematik II. Eine Einführung - unter Berücksichtigung von Vorlesungen von F. L. Bauer.
• The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
• On conjugate gradient-like methods for eigen-like problems
• A Trace Minimization Algorithm for the Generalized Eigenvalue Problem