Name
Title | ||
|---|---|---|
A constrained optimization algorithm for total energy minimization in electronic structure calculations |
Abstract | ||
|---|---|---|
A new direct constrained optimization algorithm for minimizing the Kohn-Sham (KS) total energy functional is presented in this paper. The key ingredients of this algorithm involve projecting the total energy functional into a sequence of subspaces of small dimensions and seeking the minimizer of total energy functional within each subspace. The minimizer of a subspace energy functional not only provides a search direction along which the KS total energy functional decreases but also gives an optimal "step-length" to move along this search direction. Numerical examples are provided to demonstrate that this new direct constrained optimization algorithm can be more efficient than the self-consistent field (SCF) iteration. |
Year | DOI | Venue |
|---|---|---|
2006 | 10.1016/j.jcp.2006.01.030 | J. Comput. Physics |
Keywords | DocType | Volume |
energy minimization,constrained optimization,kohn sham,electronic structure | Journal | 217 |
Issue | ISSN | Citations |
2 | Journal of Computational Physics | 16 |
PageRank | References | Authors |
1.69 | 6 | 3 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Chao Yang | 1 | 30 | 3.52 |
| Juan C. Meza | 2 | 109 | 12.01 |
| Lin-Wang Wang | 3 | 141 | 16.72 |