Direct minimization for ensemble electronic structure calculations (Q2398481)
From MaRDI portal
scientific article
Language | Label | Description | Also known as |
---|---|---|---|
English | Direct minimization for ensemble electronic structure calculations |
scientific article |
Statements
Direct minimization for ensemble electronic structure calculations (English)
0 references
16 August 2017
0 references
quasi-Newton method
0 references
nonlinear conjugate gradient
0 references
ensemble optimization
0 references
electronic structure
0 references
Stiefel manifold
0 references
numerical examples
0 references
density functional theory
0 references