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- ISIF (category Pages with math render errors){\displaystyle E } with respect to the strain tensor Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot...3 KB (416 words) - 16:05, 6 February 2024
- KPOINTS (category Pages with math render errors)reciprocal lattice vectors Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from...29 KB (4,683 words) - 18:41, 1 September 2022
- DOSCAR (category Pages with math render errors)between two pins, i.e. Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from...4 KB (980 words) - 13:20, 30 August 2022
- Hybrid functionals: formalism (category Pages with math render errors) (section Error function screening with short-range Hartree-Fock exchange)\mathbf{r}-\mathbf{r}' \vert} } with Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase...13 KB (3,532 words) - 12:25, 19 October 2023
- Langevin thermostat (category Pages with math render errors)equations of motion Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from...1 KB (273 words) - 14:04, 7 April 2022
- Tkatchenko-Scheffler method (category Pages with math render errors)following relations: Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from...7 KB (1,395 words) - 10:48, 19 January 2024
- ENCUTGW (category Pages with math render errors)computational work load: Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from...5 KB (822 words) - 14:07, 24 April 2023
- ACFDT/RPA calculations (category Pages with math render errors)energies converge very slowly with respect to Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect...22 KB (4,417 words) - 14:36, 20 February 2024
- Projector-augmented-wave formalism (category Pages with math render errors)electron wavefunctions Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from...12 KB (3,011 words) - 08:32, 19 October 2023
- Berry phases and finite electric fields (category Pages with math render errors)\right)}}\rangle \right) with kj= k⊥+jG||/J (with j=0,..,J-1), and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension...18 KB (3,037 words) - 13:55, 19 January 2024
- Phonons from finite differences (category Pages with math render errors)coordinates. There should be 3Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from...9 KB (1,303 words) - 09:41, 23 October 2023
- Downsampling of the Hartree-Fock operator (category Pages with math render errors)be used with utmost care for large supercells with coarse Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension...11 KB (2,900 words) - 11:47, 19 July 2022
- GW approximation of Hedin's equations (category Pages with math render errors)out with exponentially suppressed errors, the analytical continuation Σ ( z ) {\displaystyle \Sigma (z)} of the self-energy can be determined with high...14 KB (4,586 words) - 14:45, 20 February 2024
- DFT-D2 (category Pages with math render errors)term takes the form: Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from...5 KB (1,632 words) - 08:52, 19 October 2023
- Phonons: Theory (category Pages with math render errors)(\mathbf{q}), } with the long-range part of the dynamical matrix Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension...14 KB (3,366 words) - 07:23, 20 October 2023
- RPA/ACFDT: Correlation energy in the Random Phase Approximation (category Pages with math render errors)determined with two alternative methods. Direct calculation of Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension...12 KB (4,418 words) - 09:03, 21 February 2024
- ENCUTGWSOFT (category Pages with math render errors)energies converge very slowly with respect to Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect...2 KB (441 words) - 14:18, 24 April 2023
- Constrained–random-phase–approximation formalism (category Pages with math render errors)that are connected with the Bloch functions Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect...13 KB (2,979 words) - 14:38, 20 February 2024
- XAS theory (category Pages with math render errors)long wavelength limit (Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from...6 KB (1,177 words) - 07:50, 19 July 2022
- Ionic contributions to the frequency dependent dielectric function of NaCl (category Pages with math render errors)obtained with the LOPTICS calculation. The static field (Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension...8 KB (1,324 words) - 13:13, 11 November 2021
- Matsubara formalism (category Pages with math render errors)quantities into a Fourier series with period Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect...2 KB (674 words) - 06:32, 21 February 2024
- Blocked-Davidson algorithm (category Pages with math render errors)Extend the subspace with the residuals of Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect...3 KB (1,231 words) - 12:31, 14 November 2023
- ESTOP (category Pages with math render errors)require an MP2 energy with a maximum error of Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect...1 KB (236 words) - 14:44, 20 February 2024
- DFT+U: formalism (category Pages with math render errors)description of systems with strongly correlated Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect...6 KB (1,662 words) - 15:35, 9 May 2023
- LIBMBD TS SR (category Pages with math render errors)of the scaling factor Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from...2 KB (285 words) - 14:00, 19 March 2024
- RMM-DIIS (category Pages with math render errors)(H-\epsilon_{\rm app}) \vert \psi \rangle } with Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase...6 KB (1,619 words) - 09:43, 14 November 2023
- Preconditioning (category Pages with math render errors)5E^{{{\rm {kin}}}}({\mathbf {R}})}}, with Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase...1 KB (504 words) - 15:44, 6 April 2022
- Available PAW potentials (category Pages with math render errors)be used with great care. Due to self-interaction errors, Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension...35 KB (3,787 words) - 15:58, 16 February 2024
- CSVR thermostat (category Pages with math render errors)rescaling atomic velocities (Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from...3 KB (860 words) - 06:53, 19 March 2024
- Direct optimization of the orbitals (category Pages with math render errors)of the free energy with respect to an orbital Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect...4 KB (953 words) - 12:32, 19 October 2023
- Calculation of dimers (category Pages with math render errors)dimers, one can use the Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from...2 KB (456 words) - 06:03, 20 June 2022
- BEXT (category Pages with math render errors)charge density with BEXT=0 and restart with BEXTFailed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot...3 KB (1,077 words) - 12:38, 20 February 2024
- Energy cut off and FFT mesh (category Pages with math render errors)Technical errors) require a mesh which avoids all wrap around errors. For most calculations, and in particular for the supplied pseudopotentials with the default...8 KB (1,677 words) - 11:46, 3 November 2020
- K-point integration (category Pages with math render errors)good math>\sigma</math> is by performing several calculations with different k-point meshes and different parameters for Failed to parse (SVG (MathML can...7 KB (2,092 words) - 13:05, 6 April 2022
- Basis set convergence of RPA-ACFDT calculations (category Pages with math render errors)energies converge very slowly with respect to Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect...3 KB (781 words) - 12:46, 23 November 2021
- Category:Density mixing (category Pages with math render errors)nonlinear solvers that work with the input vector Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect...12 members (0 subcategories, 0 files) - 08:29, 30 June 2022
- Category:Interface pinning (category Pages with math render errors)and the liquid phase. With the bias potential Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect...4 members (0 subcategories, 0 files) - 10:25, 18 October 2023
- Category:Bethe-Salpeter equations (category Pages with math render errors)scales cubically with the matrix rank, i.e., Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot...19 members (0 subcategories, 0 files) - 17:45, 7 February 2024
- Category:Biased molecular dynamics (category Pages with math render errors)org/api/rest_v1/":): {\displaystyle _3} Cl with ClFailed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to...8 members (0 subcategories, 0 files) - 07:57, 20 October 2023
- Category:Forces (category Pages with math render errors)as the change of position with time Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to...7 members (1 subcategory, 0 files) - 18:29, 9 February 2024
- Category:DFT+U (category Pages with math render errors)describe systems with localized (strongly correlated) Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot...7 members (0 subcategories, 0 files) - 20:56, 29 January 2024