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10:26, 28 February 2025 Huebsch talk contribs deleted page Category:Van der Waals (content was: "#REDIRECT Category:Van der Waals functionals", and the only contributor was "Ftran" (talk))
10:25, 28 February 2025 Huebsch talk contribs deleted page Category:XC Functionals (content was: "#REDIRECT Category:Exchange-correlation functionals", and the only contributor was "Ftran" (talk))
10:24, 28 February 2025 Huebsch talk contribs deleted page Category:LDA+U (content was: "#REDIRECT Category:LSDA+U", and the only contributor was "Karsai" (talk))
10:21, 28 February 2025 Huebsch talk contribs deleted page Category:Hybrids (content was: "", and the only contributor was "Ftran" (talk))
10:19, 28 February 2025 Huebsch talk contribs deleted page Category:Meta-GGA (content was: "'''Meta-GGAs''' are a family of exchange-correlation functionals that in addition to the electron density <math>n</math>, its gradient <math>\nabla n</math> depend on * the kinetic-energy density <math>\tau</math>, and/or * the Laplacian of the electron density <math>\nabla^{2}n</math>. Thus, the exchange-correlation energy can be written as :<math>E_{\mathrm{xc}}^{\mathrm{meta-GGA}}=\int\epsilon_{\mathrm{xc}}^{\mathrm{meta-GGA}}(n,\nabla n,\nabla^{2}n,\tau)d^{3}r.</math>...")
10:18, 28 February 2025 Huebsch talk contribs deleted page Category:GGA (content was: "GGA exchange-correlation functionals depend on the electron density <math>n</math> and its first derivative <math>\nabla n</math>: :<math>E_{\mathrm{xc}}^{\mathrm{GGA}}=\int\epsilon_{\mathrm{xc}}^{\mathrm{GGA}}(n,\nabla n)d^{3}r</math> while LDA functionals depend only on <math>n</math>. Among the various types of functionals, the GGAs, along with LDA, are the fastest to evaluate, therefore they are particularly useful for very large systems. They are very often sufficiently ac...")
10:17, 28 February 2025 Huebsch talk contribs deleted page Construction:Precompiler options (content was: "Precompiler flags are used to activate/deactivate certain code features at the time of compilation, e.g., the use of MPI, the advanced molecular dynamics features, etc. Many precompiler flags are set by default in the templates provided for the makefile.include file. The commands are as follows: ;CPP :The command to invoke the precompiler yo...", and the only contributor was "Ftran" (talk))
10:16, 28 February 2025 Huebsch talk contribs deleted page Construction:GGA (content was: "{{TAGDEF|GGA|PE {{!}} RP {{!}} PS {{!}} AM {{!}} LIBXC {{!}} ...}} Default: The functional specified by {{TAG|LEXCH}} in the {{FILE|POTCAR}} if {{TAG|METAGGA}} and {{TAG|XC}} are also not specified. Description: Selects a LDA or GGA exchange-correlation functional. ---- <!-- This tag was added to perform GGA calculations with pseudopotentials g...", and the only contributor was "Ftran" (talk))
10:16, 28 February 2025 Huebsch talk contribs deleted page Construction:METAGGA (content was: "{{TAGDEF|METAGGA|SCAN {{!}} LIBXC {{!}} MBJ {{!}} ...}} Default: The functional specified by {{TAG|LEXCH}} in the {{FILE|POTCAR}} if {{TAG|GGA}} and {{TAG|XC}} are also not specified. Description: Selects a meta-GGA exchange-correlation functional. ---- {{NB|mind| *If you select a meta-GGA functional, make sure that you use METAGGA#POTCAR files: required information | POTCAR fil...", and the only contributor was "Ftran" (talk))
10:16, 28 February 2025 Huebsch talk contribs deleted page Construction:IVDW (content was: "{{TAGDEF|IVDW|1 {{!}} 11 {{!}} 12 {{!}} 2 {{!}} 21 {{!}} ...|0 (no correction)}} Description: {{TAG|IVDW}} specifies a vdW dispersion term of the atom-pairwise or many-body type. ---- == Available vdW atom-pairwise and many-body methods == With all methods listed below, a dispersion correction is added to the total energy, but also to the atomic forces and stress tensor, such tha...", and the only contributor was "Ftran" (talk))
10:15, 28 February 2025 Huebsch talk contribs deleted page Construction:Category:Van der Waals functionals (content was: "The semilocal and hybrid exchange-correlation functionals do not include the London dispersion forces. Therefore, they can not be applied reliably on systems where the London dispersion forces play an important role. To account more properly for the London dispersion forces in DFT, a correlation dispersion term can be added to the semilocal or hybrid functional. This leads to the so...", and the only contributor was "Ftran" (talk))
10:15, 28 February 2025 Huebsch talk contribs deleted page Construction:Category:Exchange-correlation functionals (content was: "In the Kohn-Sham (KS) formulation of density-functional theory (DFT),{{cite|hohenberg:pr:1964}}{{cite|kohn:pr:1965}} the total energy is given by :<math> E_{\rm tot}^{\rm DFT} = -\frac{1}{2}\sum_{i}\int\psi_{i}^{*}({\bf r})\nabla^{2}\psi_{i}({\bf r})d^{3}r - \sum_{A}\int\frac{Z_{A}}{\left\vert{\bf r}-{\bf R}_{A}\right\vert}n({\bf r})d^{3}r + \frac{1}{2}\int\int\frac{n({\bf r})n({\bf...", and the only contributor was "Ftran" (talk))
10:15, 28 February 2025 Huebsch talk contribs deleted page Category:Semilocal functionals (content before blanking was: "The local and semilocal exchange-correlation functionals depend locally on quantities like the electron density <math>n</math> or the kinetic-energy density <math>\tau</math>. Most of them can be classified into one of the three subcategories listed below, depending on the variables on which <math>E_{\mathrm{xc}}</math> depends. === Local density approximation (LDA) === The LDA functionals are purely local in the sense that they depend solely on <math>n</ma...")
09:55, 28 February 2025 Ftran talk contribs created page Category:Hybrids (Created blank page)
18:02, 27 February 2025 Pmelo talk contribs created page File:EELS bulk Si BSE TDHF Q2 py4vasp.png (py4vasp plot of EELS spectrum from bulk Si for EELS HOWTO page.)
18:02, 27 February 2025 Pmelo talk contribs uploaded File:EELS bulk Si BSE TDHF Q2 py4vasp.png (py4vasp plot of EELS spectrum from bulk Si for EELS HOWTO page.)
14:43, 27 February 2025 Csheldon talk contribs moved page Category:Electric-field gradient to Construction:Category:Electric-field gradient (Page is redundant, so has been removed)
14:02, 27 February 2025 Csheldon talk contribs moved page Electric Field Gradient to Construction:Electric Field Gradient (Identical information to LEFG and QUAD_EFG)
13:45, 27 February 2025 Mani talk contribs created page CONTCAR ELPH (Create page)
12:46, 27 February 2025 Csheldon talk contribs created page File:Non local dft.png (Non-local DFT interaction between pairwise dipole fluctuations in the density.)
12:46, 27 February 2025 Csheldon talk contribs uploaded File:Non local dft.png (Non-local DFT interaction between pairwise dipole fluctuations in the density.)
12:45, 27 February 2025 Csheldon talk contribs created page File:Mbd.png (Dipole-dipole interactions between atoms (black dots) in many-body dispersions (includes additional 3-, 4-, N-body dipole interaction terms.)
12:45, 27 February 2025 Csheldon talk contribs uploaded File:Mbd.png (Dipole-dipole interactions between atoms (black dots) in many-body dispersions (includes additional 3-, 4-, N-body dipole interaction terms.)
12:45, 27 February 2025 Csheldon talk contribs created page File:Dft+d.png (Dipole-dipole interactions between atoms (black dots) and quadrupole-dipole interactions (in some cases))
12:45, 27 February 2025 Csheldon talk contribs uploaded File:Dft+d.png (Dipole-dipole interactions between atoms (black dots) and quadrupole-dipole interactions (in some cases))
11:43, 27 February 2025 Hampel talk contribs uploaded a new version of File:Dft dmft tutorial 1.png
10:03, 27 February 2025 Schlipf talk contribs created page File:Tetrahedron.png
10:03, 27 February 2025 Schlipf talk contribs uploaded File:Tetrahedron.png
09:08, 27 February 2025 Hampel talk contribs uploaded a new version of File:Dft dmft tutorial 4.png
08:53, 27 February 2025 Hampel talk contribs created page File:Dft dmft tutorial 4.png
08:53, 27 February 2025 Hampel talk contribs uploaded File:Dft dmft tutorial 4.png
08:53, 27 February 2025 Hampel talk contribs created page File:Dft dmft tutorial 3.png
08:53, 27 February 2025 Hampel talk contribs uploaded File:Dft dmft tutorial 3.png
08:52, 27 February 2025 Hampel talk contribs created page File:Dft dmft tutorial 2.png
08:52, 27 February 2025 Hampel talk contribs uploaded File:Dft dmft tutorial 2.png
08:40, 27 February 2025 Hampel talk contribs created page File:Dft dmft tutorial 1.png
08:40, 27 February 2025 Hampel talk contribs uploaded File:Dft dmft tutorial 1.png
08:25, 27 February 2025 Csheldon talk contribs uploaded a new version of File:Hyperfine coupling.png (Changed N atom internal to be paler)
08:23, 27 February 2025 Hampel talk contribs created page DFT+DMFT calculations (Created page with "Density Functional Theory plus Dynamical Mean Field Theory (DFT+DMFT){{cite|kotliar:rmp:2006}} is an advanced extension of DFT that provides a more accurate treatment of strongly correlated materials compared to the {{TAG|DFT+U: formalism}}. DFT+DMFT calculations are not within VASP, but VASP allows to interface external DMFT codes. Here, we will guide through the steps to perform a DFT+DMFT calculation using the TRIQS software library{{cite|parcollet:cpc:196}}, more spe...") Tag: Visual edit: Switched
08:12, 27 February 2025 Csheldon talk contribs uploaded a new version of File:Spin energy split new colours.png (Changed B to B_ext)
08:01, 27 February 2025 Schlipf talk contribs created page File:Integrated.png
08:01, 27 February 2025 Schlipf talk contribs uploaded File:Integrated.png
08:00, 27 February 2025 Csheldon talk contribs uploaded a new version of File:Chemical shielding.png (Corrected the current to flow anticlockwise about the N atom)
07:55, 27 February 2025 Csheldon talk contribs uploaded a new version of File:Chemical shielding.png (Added more arrows to show that B_in is opposed to B_ext near the nucleus)
16:58, 26 February 2025 Csheldon talk contribs uploaded a new version of File:Hyperfine coupling.png
16:58, 26 February 2025 Csheldon talk contribs uploaded a new version of File:Chemical shielding.png (Added lighter colour to show inside of atom)
16:52, 26 February 2025 Pmelo talk contribs created page File:EELS bulk Si BSE TDHF Q1 result.png (BSE and TDHF EELS results for bulk Si at <math>\Gamma</math>-point for the EELS HOWTO page)
16:52, 26 February 2025 Pmelo talk contribs uploaded File:EELS bulk Si BSE TDHF Q1 result.png (BSE and TDHF EELS results for bulk Si at <math>\Gamma</math>-point for the EELS HOWTO page)
16:51, 26 February 2025 Csheldon talk contribs uploaded a new version of File:Quadrupolar efg.png (Made centre of N cyan)
16:48, 26 February 2025 Csheldon talk contribs created page File:Chemical shielding.png (The external magnetic field B_ext induces currents in the electrons in atoms. These currents in turn induce an opposing magnetic field B_in, reducing the magnetic field at the position of the nucleus, effectively shielding the nucleus from B_ext.)