Category:Electronic minimization: Difference between revisions
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*A comprehensive description of the PAW method is given here: {{TAG|PAW method}}. | *A comprehensive description of the PAW method is given here: {{TAG|PAW method}}. | ||
*Electronic minimization: {{TAG|Algorithms used in VASP to calculate the electronic groundstate}}. | *Electronic minimization: {{TAG|Algorithms used in VASP to calculate the electronic groundstate}}. | ||
**Preconditioning of residuals: {{TAG|Preconditioning}}. | |||
**Simple Davidson iteration scheme: {{TAG|Davidson iteration scheme}}. | **Simple Davidson iteration scheme: {{TAG|Davidson iteration scheme}}. | ||
**Single band steepest descent scheme: {{TAG|Single band steepest descent scheme}}. | **Single band steepest descent scheme: {{TAG|Single band steepest descent scheme}}. | ||
Revision as of 10:29, 21 March 2019
Theory
- A comprehensive description of the PAW method is given here: PAW method.
- 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.
- 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.
- Major control tags for PAW: PAW control tags.
- 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.