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• 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.)
• 16:48, 26 February 2025 Csheldon talk contribs uploaded 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.)
• 16:34, 26 February 2025 Pmelo talk contribs created page File:EELS bulk Si BSE TDHF Q2 result.png (BSE and TDHF EELS results for bulk Si at Q=0.5 0.0 0.0 for the EELS HOWTO page)
• 16:34, 26 February 2025 Pmelo talk contribs uploaded File:EELS bulk Si BSE TDHF Q2 result.png (BSE and TDHF EELS results for bulk Si at Q=0.5 0.0 0.0 for the EELS HOWTO page)
• 15:05, 26 February 2025 Csheldon talk contribs uploaded a new version of File:Quadrupolar efg.png (Removed non-spherical nucleus (too large and unclear) and enlarged the quadrupole)
• 14:59, 26 February 2025 Csheldon talk contribs created page File:Quadrupolar efg.png (Quadrupolar electric field of nucleus coupling to electric field gradient in MAPbI3)
• 14:59, 26 February 2025 Csheldon talk contribs uploaded File:Quadrupolar efg.png (Quadrupolar electric field of nucleus coupling to electric field gradient in MAPbI3)
• 14:22, 26 February 2025 Csheldon talk contribs uploaded a new version of File:Hyperfine coupling.png
• 14:19, 26 February 2025 Csheldon talk contribs created page File:Hyperfine coupling.png
• 14:19, 26 February 2025 Csheldon talk contribs uploaded File:Hyperfine coupling.png
• 11:36, 26 February 2025 Mani talk contribs created page Electron-phonon accumulators (Create page)
• 11:15, 26 February 2025 Jona talk contribs created page Construction:Effective potential fitting methods for phonons (Created page with "== Effective potential fitting methods for phonons == To fit the 2-body and 3-body force constant matrices molecular dynamics simulations are used to sample the effective potential energy surface for a given temperatures, volume and particle number. The molecular dynamics simulations should be conducted in the NVE ensemble, which can be set up using the following example INCAR-file. === INCAR === #INCAR molecular-dynamics tags NVE ensemble IBRION = 0...")
• 10:57, 26 February 2025 Csheldon talk contribs created page File:Spin energy split new colours.png (Illustration showing how the energy difference between the spin up and down electrons changes with increasing magnetic field strength. This results in a slight difference in population between the up and down states, the lower energy one being more populated.)
• 10:57, 26 February 2025 Csheldon talk contribs uploaded File:Spin energy split new colours.png (Illustration showing how the energy difference between the spin up and down electrons changes with increasing magnetic field strength. This results in a slight difference in population between the up and down states, the lower energy one being more populated.)
• 10:07, 26 February 2025 Jona talk contribs created page Construction:Finite temperature phonon renormalization with velocity correlation functions (Created page with "== Finite temperature phonon renormalization with velocity correlation functions == For a finite temperature phonon renormalization finite temperature molecular dynamics trajectories of the considered system are needed. The harmonic phonon eigenvectors are needed because the velocities obtained from the molecular dynamics run have to be projected on these. The molecular dynamics trajectories have to be done in the NVE ensemble which can be set up by the following ex...")
• 09:05, 26 February 2025 Csheldon talk contribs created page Construction:Hyperfine coupling calculations (Created page with "==Hyperfine coupling== The hyperfine coupling constants are calculated using {{TAG|LHYPERFINE}}, i.e. the hyperfine splitting {{Cite|szasz:prb:2013}}. Specifically, the coupling between the nuclear magnetic dipole moment and the magnetic field generated by the electrons (or nuclear spin-electron spin coupling) is referred to. For the interaction between the nuclear quadrupole moment and the electric field gradient, see {{TAG|LEFG}} and the description in insert link ba...")
• 15:22, 25 February 2025 Wolloch talk contribs created page Construction:Setting up a DFT calculation (Created page with "Setting up an electronic minimization calculation using density-functional theory requires a few steps. The input files must be created or copied into the execution folder. This includes making a few choices for the '''k''' point sampling and electronic smearing, minimization algorithm, and [[:Category:Exchange-correlation functionals|exchange-correlation functionals]...")
• 12:42, 25 February 2025 Jona talk contribs created page Construction:Category:Phonons (Created page with "Phonons are the collective excitation of nuclei in an extended periodic system. Here we will present a short summary with the complete derivation presented on the theory page. Let us start by making the Taylor expansion of the total energy <math>E </math> in terms of the ionic displacement <math> u_{I\alpha} = R_{I\alpha} - R^0_{I\alpha} </math> around the equilibrium positions of the nuclei <math>R^0_{I\alpha}</math> :<math> E(\{\mathbf{R}\})= E(...")
• 12:07, 25 February 2025 Jona talk contribs moved page Construction:Constraints to Construction:Geometric constraints
• 11:46, 25 February 2025 Schlipf talk contribs created page Construction:Integrating over all orbitals (Created page with "In this section we discuss partial occupancies. A must for all readers. First there is the question why to use partial occupancies at all. The answer is: partial occupancies help to decrease the number of k-points necessary to calculate an accurate band-structure energy. This answer might be strange at first sight. What we want to calculate is, the integral over the filled parts of the bands <math> \sum_n \frac{1}{\Omega_{\mathrm{BZ}}} \int_{\Omega_{\mathrm{BZ}}} \e...")
• 09:25, 25 February 2025 Ftran talk contribs created page Category:Semilocal functionals (Created page with "'''Meta-GGAs''' are a family of exchange-correlation functionals that, in addition to the electron density <math>n</math> and the gradient <math>\nabla n</math>, depend also 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{MGGA}}=\int\epsilon_{\mathrm{xc}}^{\mathrm{MGGA}}(n,\nabla n,\nabla^{2}n,\tau)d^{3...")
• 08:53, 25 February 2025 Ftran talk contribs created page Construction:Category:Exchange-correlation functionals (Created page with "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 KS-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 r'})}{\left\vert{\bf r}-{\bf r'}\right\vert}d^{3}rd^{3}r' + E_{\rm xc} + \frac{1}{2}\s...")
• 07:37, 25 February 2025 Jona talk contribs created page Construction:Constraints (Created page with "== Geometric constraints == === Define two constraints === The following constrains the bond lengths between atoms 1 and 5, and between atoms 1 and 6. R 1 5 0 R 1 6 0 === Use complex coordinates === Consider, for instance, the {{TAG|ICONST}} file with the following lines: R 1 6 0 R 1 5 0 S 1 -1 0 The first two lines define two primitive coordinates - bonds between the atoms <math>1</math> and <math>6</math>, and between the atoms <math>1</math> and <math>5</ma...")
• 16:13, 24 February 2025 Schlipf talk contribs uploaded a new version of File:Dos-gauss-tetra.png
• 16:07, 24 February 2025 Schlipf talk contribs created page File:Dos-gauss-tetra.png
• 16:07, 24 February 2025 Schlipf talk contribs uploaded File:Dos-gauss-tetra.png
• 15:42, 24 February 2025 Csheldon talk contribs moved page Constrained molecuar dynamics calculations to Constrained molecular dynamics calculations (Misspelled title)
• 15:33, 24 February 2025 Ftran talk contribs created page Construction:Category:Van der Waals functionals (Created page with "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-called '''van der Waals functionals''': :<math> E_{\text{xc}} = E_{\text{xc}}^{\text{SL/h...")
• 14:52, 24 February 2025 Csheldon talk contribs created page Construction:NMR (Created page with "Many nuclei have an inherent, non-zero spin '''I''' and therefore a magnetic dipole moment '''μ''', conventionally along the z-axis: :<math> \mu_z = \gamma \textbf{I}_z </math> In the absence of a magnetic field, these are degenerate states. When an external magnetic field '''B'''_ext is applied, the energy difference between two states is given by the following equation: :<math> \Delta E = \gamma \hbar \textbf{B}_{ext} </math> Conventionally, the z-axis...")
• 14:25, 24 February 2025 Schlipf talk contribs created page File:Smearing.png
• 14:25, 24 February 2025 Schlipf talk contribs uploaded File:Smearing.png
• 10:56, 24 February 2025 Schlipf talk contribs created page Construction:Smearing technique (Created page with " == How to set ISMEAR == For the calculation of the ''total energy'' in bulk materials, we recommend the tetrahedron method with Blöchl corrections ({{TAG|ISMEAR}}=-5). This method also gives a good account of the electronic density of states (DOS). The only drawback is that the method is not variational with respect to the partial occupancies. Therefore the calculated forces and the stress tensor can be wrong by up to 5 to 10% for metals...")
• 10:39, 24 February 2025 Schlipf talk contribs created page Smearing technique (Created page with " == How to set ISMEAR == For the calculation of the ''total energy'' in bulk materials, we recommend the tetrahedron method with Blöchl corrections ({{TAG|ISMEAR}}=-5). This method also gives a good account of the electronic density of states (DOS). The only drawback is that the method is not variational with respect to the partial occupancies. Therefore the calculated forces and the stress tensor can be wrong by up to 5 to 10% for metals...")