Category:Electronic minimization
Theory
- Electronic minimization: Algorithms used in VASP to calculate the electronic groundstate.
- Preconditioning of residuals: Preconditioning.
- Simple Davidson iteration scheme: Davidson iteration scheme.
- Single band steepest descent scheme: Single band steepest descent scheme.
- Efficient single band eigenvalue-minimization: Efficient single band eigenvalue-minimization.
- Conjugate gradient optimization: Conjugate gradient optimization.
- Residual minimization scheme, direct inversion in the iterative subspace (RMM-DIIS): RMM-DIIS.
- Theory of density mixing
- Wrap-around errors in FFT meshes - convolutions: Wrap-around errors.
- Integration of k points: k-point integration.
How to
- A description to obtain band decomposed charge densities is given here: Band decomposed charge densities.
- k-point projection scheme: LKPROJ.
Subcategories
This category has the following 2 subcategories, out of 2 total.
Pages in category "Electronic minimization"
The following 32 pages are in this category, out of 32 total.