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12:02, 8 April 2022 Huebsch talk contribs moved page Advances molecular-dynamics sampling to Advanced molecular-dynamics sampling without leaving a redirect
12:02, 8 April 2022 Huebsch talk contribs created page Advances molecular-dynamics sampling (Created page with "In a molecular-dynamics(MD) calculation, we are often interested in rare events or specific transitions. '''Advanced molecular-dynamics sampli...") Tag: Visual edit: Switched
11:53, 8 April 2022 Huebsch talk contribs deleted page Category:Hybrids (content was: "Hybrid functionals, which mix the Hartree-Fock and Kohn-Sham theories{{cite|becke:jcp:93}}, can be more accurate than semilocal methods like GGA, in particular for nonmetallic systems. They are suited for band gap calculation for instance. Hybrid functionals are available in VASP. == Theoretical background == In hybrid functionals the exchange part consists of a linear combination of Hartree-Fock (HF) and semilocal (e.g., GGA) exchange: :<math> E_{\mathrm{xc}}^{\mathrm{hybrid...")
11:48, 8 April 2022 Huebsch talk contribs moved page Ensemble properties to Category:Ensemble properties
11:48, 8 April 2022 Huebsch talk contribs created page Ensemble properties (Created page with "In a molecular-dynamics calculation, VASP simulates a specific ensemble. In principle, any property of the system can...")
07:28, 8 April 2022 Huebsch talk contribs created page DFT+U (Redirected page to Category:DFT+U) Tag: New redirect
13:30, 7 April 2022 Huebsch talk contribs moved page Band structure to Category:Band structure
13:09, 7 April 2022 Huebsch talk contribs created page Band structure (Created page with " ==Theory== ==How to== Band structure Category:Electronic ground-state properties")
12:36, 7 April 2022 Huebsch talk contribs deleted page Category:BSE (content was: "== Theory == == How to == *BSE: {{TAG|BSE calculations}}. ---- BSE Many-Body Perturbation Theory")
12:36, 7 April 2022 Huebsch talk contribs deleted page Category:Dynamics (content was: "#REDIRECT Category:Molecular Dynamics", and the only contributor was "Karsai" (talk))
12:31, 7 April 2022 Huebsch talk contribs moved page BSE calculations to Bethe-Salpeter-equations calculations
12:21, 7 April 2022 Huebsch talk contribs moved page Construction:LTRIPLET to LTRIPLET
10:16, 7 April 2022 Huebsch talk contribs created page Bethe-Salpeter equations (Redirected page to Category:Bethe-Salpeter equations) Tag: New redirect
10:15, 7 April 2022 Huebsch talk contribs moved page Category:Bethe-Salpeter equation to Category:Bethe-Salpeter equations without leaving a redirect
10:12, 7 April 2022 Huebsch talk contribs created page Category:Bethe-Salpeter equation (Created page with "== Theory == == How to == == References == Bethe-Salpeter equation Category:Many-body perturbation theory")
10:06, 7 April 2022 Huebsch talk contribs moved page Electronic ground-state properties to Category:Electronic ground-state properties
10:06, 7 April 2022 Huebsch talk contribs created page Electronic ground-state properties (Created page with " Electronic ground-state properties")
09:57, 7 April 2022 Huebsch talk contribs deleted page Category:LSDA+U (content was: "#REDIRECT Category:DFT+U", and the only contributor was "Ftran" (talk))
09:55, 7 April 2022 Huebsch talk contribs created page Density of states (Redirected page to Category:Density of states) Tag: New redirect
09:54, 7 April 2022 Huebsch talk contribs deleted page Category:Density of States (content was: "== Theoretical Background == == How to == ---- Category:VASP Category:Electronic minimization")
09:54, 7 April 2022 Huebsch talk contribs created page Category:Density of states (Created page with "Category:VASP Category:Electronic ground-state properties")
09:46, 7 April 2022 Huebsch talk contribs deleted page Category:Alpha (content was: "This category contains all features that are only available in the developer version of VASP.")
09:42, 7 April 2022 Huebsch talk contribs moved page Machine-learned force fields to Category:Machine-learned force fields
09:41, 7 April 2022 Huebsch talk contribs created page Machine-learned force fields (Created page with "This section describes the methodology used for force-field generation using machine learning. One first should checkout the theoretical background {{TAG|Machine learning forc...")
09:37, 7 April 2022 Huebsch talk contribs deleted page Category:Charge Density (content was: "== Theoretical Background == == How to == *Band decomposed charge densities: {{TAG|Band decomposed charge densities}}. ---- Category:VASP Category:Electronic minimization")
09:29, 7 April 2022 Huebsch talk contribs moved page Molecular dynamics to Category:Molecular dynamics
09:29, 7 April 2022 Huebsch talk contribs created page Molecular dynamics (Created page with "To get an idea about what basically molecular dynamics is and what the main contents are we refer the reader to references {{cite|frenkel:book:1996}} and {{cite|allen:book:199...")
08:47, 7 April 2022 Huebsch talk contribs created page Installation (Redirected page to Category:Installation) Tag: New redirect
08:35, 7 April 2022 Huebsch talk contribs deleted page Category:Structural Optimization (content was: "== Theory == *Forces: {{TAG|Forces}}. == Howto == *Effect of Pulay stress on volume optimizations: {{TAG|Energy vs volume Volume relaxations and Pulay stress}}. ---- Structural Optimization", and the only contributor was "Karsai" (talk))
07:45, 7 April 2022 Huebsch talk contribs moved page Ionic minimization to Category:Ionic minimization
07:44, 7 April 2022 Huebsch talk contribs created page Ionic minimization (Created page with "By virtue of the Born-Oppenheimer approximation, the electronic and ionic degrees of freedom are treated separately in VASP. Using the Hellmann-Feynman theorem, VASP can appro...")
16:41, 6 April 2022 Huebsch talk contribs moved page INCAR tag to Category:INCAR tag
16:41, 6 April 2022 Huebsch talk contribs created page INCAR tag (Created page with "The {{FILE|INCAR}} file is the central input file. It contains '''INCAR tags''' that specify the parameters, algorithms and settings for the VASP calc...")
16:32, 6 April 2022 Huebsch talk contribs deleted page Category:Electronic Minimization Methods (content was: "== Theoretical Background == *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}}. **Single band steepest descent scheme: {{TAG|Single band steepest descent scheme}}. **Efficient single band eigenvalue-minimization: {{TAG|Efficient single band eigenvalue-minimization}}. **Conjugate gradient optimization: {{T...")
16:31, 6 April 2022 Huebsch talk contribs created page Exchange-correlation functionals (Redirected page to Category:Exchange-correlation functionals) Tag: New redirect
15:42, 6 April 2022 Huebsch talk contribs created page Category:Symmetry (Created page with "VASP determines the '''symmetry''' of the structure by analyzing the ionic position and velocities given in the {{FILE|POSCAR}} file and the {{TAG|MAGMOM}} tag in the {{FILE|I...")
15:34, 6 April 2022 Huebsch talk contribs moved page Density Mixing to Density mixing without leaving a redirect
15:34, 6 April 2022 Huebsch talk contribs moved page Category:Density Mixing to Category:Density mixing without leaving a redirect
15:19, 6 April 2022 Huebsch talk contribs moved page PAW formalism to Projector-augmented-wave formalism
15:18, 6 April 2022 Huebsch talk contribs moved page PAW method to PAW formalism without leaving a redirect
15:10, 6 April 2022 Huebsch talk contribs moved page Category talk:PAW to Category talk:Projector-augmented-wave method
15:10, 6 April 2022 Huebsch talk contribs moved page Category:PAW to Category:Projector-augmented-wave method
11:12, 6 April 2022 Huebsch talk contribs moved page Harris Foulkes functional to Harris-Foulkes functional
09:55, 6 April 2022 Huebsch talk contribs moved page Talk:Electronic minimization to Category talk:Electronic minimization
09:55, 6 April 2022 Huebsch talk contribs moved page Electronic minimization to Category:Electronic minimization
09:55, 6 April 2022 Huebsch talk contribs moved page Category talk:Electronic Minimization to Talk:Electronic minimization without leaving a redirect
09:55, 6 April 2022 Huebsch talk contribs moved page Category:Electronic Minimization to Electronic minimization without leaving a redirect
09:52, 6 April 2022 Huebsch talk contribs deleted page Category:Input Files (content was: "#REDIRECT Category:Input files", and the only contributor was "Huebsch" (talk))
08:21, 6 April 2022 Huebsch talk contribs moved page Category:Input Files to Category:Input files
08:21, 6 April 2022 Huebsch talk contribs deleted page Category:Input files (Deleted to make way for move from "Category:Input Files")