A constrained optimization algorithm for total energy minimization in electronic structure calculations

DOI10.1016/j.jcp.2006.01.030zbMath1102.81340OpenAlexW2166742209MaRDI QIDQ2508902

Chao Yang, Juan C. Meza, Lin-Wang Wang

Publication date: 20 October 2006

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

Full work available at URL: https://doi.org/10.1016/j.jcp.2006.01.030

zbMATH Keywords

constrained optimizationnonlinear eigenvalue problemselectronic structure calculationtotal energy minimization

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45) Many-body theory; quantum Hall effect (81V70) Molecular physics (81V55) Variational principles of physics (49S05)

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Uses Software

• LAPACK
• L-BFGS
• JDQZ
• lobpcg.m

Cites Work

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• On the limited memory BFGS method for large scale optimization
• The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
• Unconstrained energy functionals for electronic structure calculations
• Toward the Optimal Preconditioned Eigensolver: Locally Optimal Block Preconditioned Conjugate Gradient Method
• The QR Transformation A Unitary Analogue to the LR Transformation--Part 1
• The Geometry of Algorithms with Orthogonality Constraints
• A Jacobi–Davidson Iteration Method for Linear Eigenvalue Problems