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

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

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

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 optimization; nonlinear eigenvalue problems; electronic structure calculation; total energy minimization

Mathematics Subject Classification ID

81-08: Computational methods for problems pertaining to quantum theory

81V45: Atomic physics

81V70: Many-body theory; quantum Hall effect

81V55: Molecular physics

49S05: Variational principles of physics

Uses Software

• LAPACK
• L-BFGS
• JDQZ
• lobpcg.m