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16:18, 8 April 2022 Kaltakm talk contribs created page LWEIGHTED (Created page with "{{TAGDEF|LWEIGHTED|[logical]|.FALSE.}} Description: {{TAG|LWEIGHTED}} selects the [[Constrained–random-phase–approximation_formalism#Weighted_method|weighted cRPA method]...")
12:35, 8 April 2022 Kaltakm talk contribs created page Construction:Practical guide to constrained random-phase approximation (Created page with "The Constrained_random-phase_approximation is a method to calculate effective interactions of low-dimensional model Hamiltonians.")
16:02, 7 April 2022 Kaltakm talk contribs deleted page File:Crpa method comparison.png (Deleted old revision 20220407160218!Crpa_method_comparison.png)
16:02, 7 April 2022 Kaltakm talk contribs uploaded a new version of File:Crpa method comparison.png (disentanglement (blue), projector (red) and weighted (green) cRPA Hubbard-Kanamori interaction U)
15:54, 7 April 2022 Kaltakm talk contribs created page File:Crpa method comparison.png (crpa method comparison)
15:54, 7 April 2022 Kaltakm talk contribs uploaded File:Crpa method comparison.png (crpa method comparison)
07:48, 7 April 2022 Kaltakm talk contribs created page File:Ni d bands decoupled.png (Disentangled d states (red) of fcc Ni)
07:48, 7 April 2022 Kaltakm talk contribs uploaded File:Ni d bands decoupled.png (Disentangled d states (red) of fcc Ni)
07:38, 7 April 2022 Kaltakm talk contribs deleted page File:Ni d s bands.png (Deleted old revision 20220407073818!Ni_d_s_bands.png)
07:38, 7 April 2022 Kaltakm talk contribs deleted page File:Ni d s bands.png (Deleted old revision 20220407073518!Ni_d_s_bands.png)
07:38, 7 April 2022 Kaltakm talk contribs uploaded a new version of File:Ni d s bands.png (d (red) and s (blue) bands of fcc Ni around the Fermi energy)
07:35, 7 April 2022 Kaltakm talk contribs uploaded a new version of File:Ni d s bands.png (d (red) and s (blue) bands of fcc Ni around the Fermi energy)
07:32, 7 April 2022 Kaltakm talk contribs created page File:Ni d s bands.png (d (red) and s (blue) like bands of fcc Ni around the Fermi energy)
07:32, 7 April 2022 Kaltakm talk contribs uploaded File:Ni d s bands.png (d (red) and s (blue) like bands of fcc Ni around the Fermi energy)
07:19, 7 April 2022 Kaltakm talk contribs created page File:SrVO3 t2g bands.png (t2g states of SrVO3 form an isolated set of bands (red).)
07:19, 7 April 2022 Kaltakm talk contribs uploaded File:SrVO3 t2g bands.png (t2g states of SrVO3 form an isolated set of bands (red).)
06:59, 7 April 2022 Kaltakm talk contribs deleted page Construction:Constrained random phase approximation (content was: "The constrained random-phase approximation (CRPA) is a method that allows to calculate the effective interaction parameter U, J and J' for model Hamiltonians. The main idea is to neglect screening effects of specific '''target states''' in the screened Coulomb interaction W of the GW method. The resulting partially screened Coulo...", and the only contributor was "Kaltakm" (talk))
06:58, 7 April 2022 Kaltakm talk contribs created page Construction:Constrained random-phase approximation (Created page with "The constrained random-phase approximation (CRPA) is a method that allows to calculate the effective interaction parameter U, J and J' for model Hamiltonians. The main idea i...")
12:32, 6 April 2022 Kaltakm talk contribs created page CRPA (Redirected page to Constrained random phase approximation) Tag: New redirect
12:29, 6 April 2022 Kaltakm talk contribs created page Construction:Constrained random phase approximation (Created page with "Give a short introduction stating the motivation and general concepts inherent to the presented theory. Then, summarize the content of the article briefly. ==First section==...")
16:23, 5 April 2022 Kaltakm talk contribs created page GW method (Redirected page to GW approximation of Hedin's equations) Tag: New redirect
16:19, 5 April 2022 Kaltakm talk contribs deleted page Low scaling ACFDT/RPA and GW algorithms (content was: "{{Category:Low-scaling GW and RPA}}", and the only contributor was "Kaltakm" (talk))
16:18, 5 April 2022 Kaltakm talk contribs deleted page Memory requirements of low-scaling GW and RPA algorithms (content was: " The cubic scaling space-time RPA as well as GW algorithm require considerably more memory than the correspondong quartic-scaling implementations, two Green's functions <math>G({\bf r,r'},i\tau_n)</math> have to be stored in real-space. To reduce the memory overhead, VASP exploits Fast Fourier Transformations (FFT) to avoid storage of the matrices on the (larger) real space grid, on the one hand. The precision of the FFT can be selected with {{TAG|PRECFOCK}}, where usually the...")
12:42, 23 November 2021 Kaltakm talk contribs created page LSCK (Created page with "{{TAGDEF|LSCK|[logical]| .FALSE.}} ---- If {{TAG|LSCK}} is set to .TRUE., the squeezed Coulomb kernel is used instead of the cosine window:{{cite|riemelmoser:j...")
16:36, 22 November 2021 Kaltakm talk contribs created page LRPAFORCE (Created page with "{{TAGDEF|LRPAFORCE|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAG|LRPAFORCE}}=.TRUE. calculates forces in the RPA. ---- Available as of VASP.6.1. This tag is optionally u...")
11:14, 22 November 2021 Kaltakm talk contribs created page NELMGW (Created page with "{{TAGDEF|NELMGW|[integer]|1}} Description: Controls the number of self-consistent GW steps. ---- This tag is effective for {{TAG|ALGO}}=EVGW[0] | QPGW[0] | GW[0][R][K] | an...")
12:29, 16 June 2020 Kaltakm talk contribs created page LFINITE TEMPERATURE (Created page with "{{TAGDEF|LFINITE_TEMPERATURE|[logical]|.FALSE.}} Description: {{TAG|LWAVE}} determines whether the wavefunctions are written to the {{TAG|WAVECAR}} file at the end of a run....")
12:17, 16 June 2020 Kaltakm talk contribs created page Matsubara Formalism (Created page with "The zero-temperature formalism of many-body perturbation theory breaks down for metals (system with zero band gap).")
14:40, 24 February 2020 Kaltakm talk contribs created page NSTORB (Created page with "{{TAGDEF|NSTORB|[integer]}} {{DEF|NSTORB|-1|}} Description: {{TAG|NSTORB}} specifies the number of stochastic orbitals per cycle in the stochastic MP2 algorithm.{{cite|Schaef...")
14:34, 24 February 2020 Kaltakm talk contribs created page ESTOP (Created page with "{{TAGDEF|ESTOP|[real]}} {{DEF|ESTOP|0.05| }} Description: {{TAG|ESTOP}} specifies the stop condition for stochastic MP2.{{cite|Schaefer:JCP2017}} ---- {{TAGBL|ESTOP}} define...")
14:25, 24 February 2020 Kaltakm talk contribs created page LSMP2LT (Created page with "{{TAGDEF|LSMP2LT|.FALSE. {{!}} .TRUE.}} {{DEF|LSMP2LT|.FALSE.|}} Description: {{TAG|LSMP2LT}} selects a stochastic Laplace transformed MP2 algorithm. ---- If {{TAG|LSMP2LT}}...")
14:20, 24 February 2020 Kaltakm talk contribs created page MP2 (Created page with "By specifying {{TAG|ALGO}}=''MP2'' in the {{TAG|INCAR}} file VASP calculates MP2 correlation energies. It is strongly recommended to calculate all virtual states spanned by th...")
14:15, 24 February 2020 Kaltakm talk contribs created page LMP2LT (Created page with "{{TAGDEF|LMP2LT|.FALSE. {{!}} .TRUE.}} {{DEF|LMP2LT|.FALSE.|}} Description: {{TAG|LMP2LT}} selects a Laplace transformed MP2 algorithm. ---- If {{TAG|LMP2LT}}=.TRUE. and {{T...")
13:33, 16 December 2019 Kaltakm talk contribs created page LFOCKACE (Created page with "{{TAGDEF|LFOCKACE|.TRUE. {{!}} .FALSE. | .TRUE.}} Description: {{TAG|LHFCALC}} determines whether the Adaptively Compressed Exchange Operator is used.{{cite|linlin:jctc:2016}...")
16:09, 29 July 2019 Kaltakm talk contribs deleted page Technical aspects of RPA-ACFDT calculations (content was: "To reach technical convergence, a number of flags are available to control the evaluation of the ACFDT-RPA correlation energy in the fourth step. The expression f..." (and the only contributor was "Kaltakm"))
13:31, 29 July 2019 Kaltakm talk contribs uploaded File:Chi.png (The independent particle polarizability can be written as product of two non-interacting Green's function propagating in opposite directions.)
11:40, 29 July 2019 Kaltakm talk contribs uploaded File:DMP2.png (direct MP2 diagram)
15:51, 25 July 2019 Kaltakm talk contribs deleted page RPA/ACFDT: Correlation energy in the Random Phase Approximation (content was: "__TOC__ == Diagrammatic approach to the correlation energy == == References == <references/> Category:Theory Category:VASP6Category:Low-scaling GW an..." (and the only contributor was "Kaltakm"))
15:50, 25 July 2019 Kaltakm talk contribs moved page Groundstate in the Random Phase Approximation to RPA/ACFDT: Correlation energy in the Random Phase Approximation
10:54, 25 July 2019 Kaltakm talk contribs deleted page Low scaling ACFDT/RPA and GW algorithms (content was: "__TOC__ Available as of VASP.6 are low scaling algorithms for ACFDT/RPA<ref name="kaltak2"/> and GW calculations.<ref name="liu"/> A theoretical description of the ACFDT/RPA total energies is found ACFDT/RPA calculations#ACFDTR/RPAR|...")
17:09, 24 July 2019 Kaltakm talk contribs moved page Talk:GW calculations to Talk:Practical guide to GW calculations
17:09, 24 July 2019 Kaltakm talk contribs moved page GW calculations to Practical guide to GW calculations
16:56, 24 July 2019 Kaltakm talk contribs moved page The GW approximation of Hedin's equations to GW approximation of Hedin's equations
16:19, 23 July 2019 Kaltakm talk contribs deleted page Random Phase Approximation (content was: "__TOC__ == References == <references> </references> ---- Category:Many-Body Perturbation Theory Category:ACFDT Category:Theory Category:VASP" (and the only contributor was "Kaltakm"))
16:07, 24 June 2019 Kaltakm talk contribs uploaded File:SrVO3 structure.png (SrVO3 structure (perfect cubic))
15:51, 24 June 2019 Kaltakm talk contribs uploaded File:DOS SrVO3 comparison.png (Comparison of density of states of SrVO3 for PBE, HSE and GW0.)
18:45, 2 July 2018 Kaltakm talk contribs deleted page CRPA of SrVO3 (content was: "== DFT, GW and HSE Calculation == === DFT groundstate calculation === The first step is a conventional DFT (in this case PBE) groundstate calculation. *{{TAG|I..." (and the only contributor was "Kaltakm"))
15:07, 3 October 2017 Kaltakm talk contribs deleted page GW recipes (content was: "__TOC__ == First step: DFT calculation == ''GW'' calculations always require the calculation of a standard DFT {{FILE|WAVECAR}} file in an initial step, using for instance the following INCAR file: {{TAGBL|System}} = Si {{TAGBL|NBANDS...")
14:18, 21 September 2017 Kaltakm talk contribs deleted page Low scaling ACFDT/RPA and GW calculations (Author request: content was: "__TOC__ Available as of VASP.6 are low scaling algorithms for ACFDT/RPA<ref name="kaltak2"/> and GW calculations#GWR|GW..." (and the only contributor was "[[Special:Contributions/Kal...)
10:37, 21 September 2017 Kaltakm talk contribs deleted page GWR and ACFDTR calculations calculations (Author request: content was: "__TOC__ The ACFDTR/RPAR and GWR routines are implemented to support GW and RPA calculations for large scale systems and are available only in vasp.6. In contras..." (and the only contributor was "[[Special:Contributions/...)