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19:16, 8 April 2022 Ftran talk contribs moved page Talk:Nonlocal van der Waals density functionals to Talk:Nonlocal vdW-DF functionals
19:16, 8 April 2022 Ftran talk contribs moved page Nonlocal van der Waals density functionals to Nonlocal vdW-DF functionals
19:09, 8 April 2022 Ftran talk contribs moved page Talk:Nonlocal van der Waals functionals to Talk:Nonlocal van der Waals density functionals
19:09, 8 April 2022 Ftran talk contribs moved page Nonlocal van der Waals functionals to Nonlocal van der Waals density functionals
19:09, 8 April 2022 Ftran talk contribs moved page Talk:VdW-DF functional of Langreth and Lundqvist et al. to Talk:Nonlocal van der Waals functionals
19:09, 8 April 2022 Ftran talk contribs moved page VdW-DF functional of Langreth and Lundqvist et al. to Nonlocal van der Waals functionals
14:48, 8 April 2022 Ftran talk contribs moved page Category:Van der Waals to Category:Van der Waals functionals
14:38, 8 April 2022 Ftran talk contribs moved page Category:MetaGGA to Category:Meta-GGA over redirect
14:38, 8 April 2022 Ftran talk contribs deleted redirect Category:Meta-GGA by overwriting (Deleted to make way for move from "Category:MetaGGA")
14:38, 8 April 2022 Ftran talk contribs moved page Category:Meta-GGA to Category:MetaGGA over redirect
14:38, 8 April 2022 Ftran talk contribs deleted redirect Category:MetaGGA by overwriting (Deleted to make way for move from "Category:Meta-GGA")
14:20, 8 April 2022 Ftran talk contribs moved page Category:MetaGGA to Category:Meta-GGA
12:00, 8 April 2022 Ftran talk contribs moved page Hybrid functionals theory to Hybrid functionals: formalism
11:09, 8 April 2022 Ftran talk contribs created page Hybrid functionals theory (Created page with "=== Unscreened hybrid functionals === In hybrid exchange-correlation functionals, the exchange component consists of a mixing of GGA (or meta-GGA) and Hartr...")
09:55, 8 April 2022 Ftran talk contribs created page Category:Hybrid functionals (Created page with "Hybrid functionals, which mix the Hartree-Fock and Kohn-Sham theories, can be more accurate than semilocal methods like GGA, in particular for nonmetallic systems. They are pa...")
06:51, 8 April 2022 Ftran talk contribs moved page Zab vdW to ZAB VDW
18:06, 6 April 2022 Ftran talk contribs moved page Category:LSDA+U to Category:DFT+U
13:53, 6 April 2022 Ftran talk contribs created page LSCALER0 (Created page with "{{TAGDEF|LSCALER0|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAGDEF|LSCALER0}} decides whether to compute gradients in the calculation of the MBD dispersion energy. ----...")
08:24, 6 April 2022 Ftran talk contribs moved page Category talk:XC Functionals to Category talk:Exchange-correlation functionals
08:24, 6 April 2022 Ftran talk contribs moved page Category:XC Functionals to Category:Exchange-correlation functionals
14:06, 21 March 2022 Ftran talk contribs created page VDW R0AU (Created page with "{{DISPLAYTITLE:VDW_R0AU}} {{TAGDEF|VDW_R0AU|[real (array)]}} Description: {{TAG|VDW_R0AU}} defines the <math>R_0</math> parameters (bohr) for each species defined in the {{TA...")
14:05, 21 March 2022 Ftran talk contribs created page VDW C6AU (Created page with "{{DISPLAYTITLE:VDW_C6AU}} {{TAGDEF|VDW_C6AU|[real (array)]}} Description: {{TAG|VDW_C6}} defines the <math>C_6</math> parameters (<math>\mathrm{Jnm}^{6}\mathrm{mol}^{-1}</mat...")
13:41, 21 March 2022 Ftran talk contribs created page VDW ALPHA (Created page with "{{TAGDEF|VDW_ALPHA|[real (array)]}} Description: {{TAG|VDW_ALPHA}} defines the polarizability <math>\alpha_0</math> (bohr<math>^{3}</math>) for each species defined in the {{...")
12:57, 10 March 2022 Ftran talk contribs moved page Downsampling of Hartree-Fock operator to Downsampling of the Hartree-Fock operator
12:39, 10 March 2022 Ftran talk contribs moved page Downsampling to Downsampling of Hartree-Fock operator
12:33, 10 March 2022 Ftran talk contribs created page Downsampling (Created page with "<span id="downsampling"></span> === Downsampling === Consider the description of a certain bulk system, using a supercell made up of <math>N</math> primitive cells, in such a...")
12:27, 10 March 2022 Ftran talk contribs created page List of hybrid functionals (Created page with "*PBE0 {{TAG|LHFCALC}} = .TRUE. :With the defaults: {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1.0 and {{TAG|ALDAC}}=1.0 :Using PBE {{FILE|POTCAR}} fi...")
10:30, 21 January 2022 Ftran talk contribs created page CPARAM (Created page with "{{TAGDEF|CPARAM|[real]|0.0093}} Description: The flag {{TAG|CPARAM}} allows to specify the value of the parameter <math>C</math> in the kernel of the non-local rVV10 correlat...")
09:51, 21 January 2022 Ftran talk contribs created page BPARAM (Created page with "{{TAGDEF|BPARAM|[real]|6.3}} Description: The flag {{TAG|BPARAM}} allows to specify the value of the parameter <math>b</math> in the kernel of the non-local rVV10 correlation...")
15:11, 19 January 2022 Ftran talk contribs created page Zab vdW (Created page with "{{TAGDEF|Zab_vdW|[real]}} Description: The flag {{TAG|Zab_vdW}} determines the value of <math>Z_{ab}</math> in the kernel of the non-local vdW correlation functionals. == Rel...") Tag: Visual edit: Switched
13:35, 17 January 2022 Ftran talk contribs moved page Construction:LIBXC1 Pn to LIBXC1 Pn over redirect
13:35, 17 January 2022 Ftran talk contribs deleted redirect LIBXC1 Pn by overwriting (Deleted to make way for move from "Construction:LIBXC1 Pn")
08:31, 17 January 2022 Ftran talk contribs created page LIBXC2 Pn (Created page with "{{TAGDEF|LIBXC2_Pn|[real]}} Description: {{TAG|LIBXC2_Pn}}, where <math>n=1, 2, ...</math> allows to specify the values of the parameters of the functional implemented in Lib...")
08:22, 17 January 2022 Ftran talk contribs moved page Construction:LTBOUNDLIBXC to LTBOUNDLIBXC
08:19, 17 January 2022 Ftran talk contribs moved page Construction:LIBXC2 to LIBXC2 over redirect
08:19, 17 January 2022 Ftran talk contribs deleted redirect LIBXC2 by overwriting (Deleted to make way for move from "Construction:LIBXC2")
08:19, 17 January 2022 Ftran talk contribs moved page Construction:LIBXC1 to LIBXC1 over redirect
08:19, 17 January 2022 Ftran talk contribs deleted redirect LIBXC1 by overwriting (Deleted to make way for move from "Construction:LIBXC1")
08:16, 17 January 2022 Ftran talk contribs moved page LIBXC1 to Construction:LIBXC1 over redirect
08:16, 17 January 2022 Ftran talk contribs deleted redirect Construction:LIBXC1 by overwriting (Deleted to make way for move from "LIBXC1")
08:15, 17 January 2022 Ftran talk contribs moved page Construction:LIBXC1 to LIBXC1 over redirect
08:15, 17 January 2022 Ftran talk contribs deleted redirect LIBXC1 by overwriting (Deleted to make way for move from "Construction:LIBXC1")
08:14, 17 January 2022 Ftran talk contribs moved page LIBXC2 to Construction:LIBXC2 over redirect
08:14, 17 January 2022 Ftran talk contribs deleted redirect Construction:LIBXC2 by overwriting (Deleted to make way for move from "LIBXC2")
07:42, 17 January 2022 Ftran talk contribs moved page LIBXC1 to Construction:LIBXC1 over redirect
07:42, 17 January 2022 Ftran talk contribs deleted redirect Construction:LIBXC1 by overwriting (Deleted to make way for move from "LIBXC1")
07:41, 17 January 2022 Ftran talk contribs moved page Construction:LIBXC1 to LIBXC1 over redirect
07:41, 17 January 2022 Ftran talk contribs deleted redirect LIBXC1 by overwriting (Deleted to make way for move from "Construction:LIBXC1")
07:35, 17 January 2022 Ftran talk contribs created page TAG (Created page with "{{TAGDEF|LIBXC2|[integer] or [string]}} Description: {{TAG|LIBXC1}} and LIBXC2 specify the functionals from the library of exchange-correlation functionals Libxc{{cit...")
14:16, 13 January 2022 Ftran talk contribs moved page Construction:TBOUNDLIBXC to Construction:LTBOUNDLIBXC