Direct Minimization for Ensemble Electronic Structure Calculations
Research output: Contribution to journal › Article › Scientific › peer-review
We consider a direct optimization approach for ensemble density functional theory electronic structure calculations. The update operator for the electronic orbitals takes the structure of the Stiefel manifold into account and we present an optimization scheme for the occupation numbers that ensures that the constraints remain satisfied. We also compare sequential and simultaneous quasi-Newton and nonlinear conjugate gradient optimization procedures, and demonstrate that simultaneous optimization of the electronic orbitals and occupation numbers improve performance compared to the sequential approach.
|Number of pages||16|
|Journal||JOURNAL OF SCIENTIFIC COMPUTING|
|Publication status||Published - 1 Mar 2016|
|MoE publication type||A1 Journal article-refereed|
- Electronic structure, Ensemble optimization, Nonlinear conjugate gradient, Quasi-Newton method, Stiefel manifold