DMol3 is a commercial (and academic) software package which uses density functional theory with a numerical radial function basis set to calculate the...
3 KB (327 words) - 19:42, 31 October 2022
ONETEP: to perform linear-scaling density functional theory simulations DMol3: quantum mechanical methods to predict materials properties Sorption: to...
5 KB (397 words) - 15:45, 28 August 2022
Quantum ESPRESSO (PWscf) RMG SIESTA VB2000 YAMBO code Proprietary ADF AMPAC DMol3 CADPAC CASINO CASTEP CPMD CRUNCH CRYSTAL Firefly GAMESS (UK) GAMESS (US)...
32 KB (3,645 words) - 05:44, 29 October 2024
in the scientific community, including CHARMM, MODELLER, DELPHI, ZDOCK, DMol3 and more. Discovery Studio provides software applications covering the following...
5 KB (628 words) - 09:42, 20 August 2024
Quantum ESPRESSO (PWscf) RMG SIESTA VB2000 YAMBO code Proprietary ADF AMPAC DMol3 CADPAC CASINO CASTEP CPMD CRUNCH CRYSTAL Firefly GAMESS (UK) GAMESS (US)...
2 KB (71 words) - 13:59, 20 March 2024
Quantum ESPRESSO (PWscf) RMG SIESTA VB2000 YAMBO code Proprietary ADF AMPAC DMol3 CADPAC CASINO CASTEP CPMD CRUNCH CRYSTAL Firefly GAMESS (UK) GAMESS (US)...
2 KB (167 words) - 08:31, 12 August 2023
DIRAC Free, LGPL Fortran 77, Fortran 90, C Yes No No Unknown Unknown DMol3 Commercial Fortran 90 Yes Unknown No Unknown Unknown FLEUR Free, MIT...
27 KB (510 words) - 13:09, 15 November 2024
several publications by Bernard Delley and coworkers in the context of the DMol3 code, as well as from many broader methodological developments published...
8 KB (962 words) - 04:41, 21 June 2024
out using LDA incorporated into simulation packages such as CASTEP and DMol3. However an underestimation in Band gap values often associated with LDA...
13 KB (2,010 words) - 23:49, 14 November 2024