-
CASTEP is a shared-source
academic and
commercial software package which uses
density functional theory with a
plane wave
basis set to
calculate the electronic...
- on code
written by Mike
Payne (then at MIT),
which was also the
basis of
CASTEP. It was then
brought to the
University of Vienna, Austria, in July 1989...
- RMG
SIESTA VB2000
YAMBO code
Proprietary ADF
AMPAC DMol3
CADPAC CASINO CASTEP CPMD
CRUNCH CRYSTAL Firefly GAMESS (UK)
GAMESS (US)
Gaussian Jaguar MOLCAS...
-
including zeolites,
carbon nanotubes,
silica gel, and
activated carbon CASTEP: to
predict electronic, optical, and
structural properties ONETEP: to perform...
- Unknown
CASINO (QMC)
Academic Fortran 2003 Yes Yes Yes,
OpenACC No No
CASTEP Academic,
commercial Fortran 95,
Fortran 2003 Yes Yes No Unknown Unknown...
-
often carried out
using LDA
incorporated into
simulation packages such as
CASTEP and DMol3.
However an
underestimation in Band gap
values often ****ociated...
- He is the
creator of
first principles total energy pseudopotential code
CASTEP and has been
involved in the
development of the
linear scaling code ONETEP...
- J. (2002). "First-principles simulation: ideas,
illustrations and the
CASTEP code".
Journal of Physics:
Condensed Matter. 14 (11): 2717. Bibcode:2002JPCM...
- 075116. Bibcode:2010PhRvB..82g5116D. doi:10.1103/PhysRevB.82.075116.
ABINIT CASTEP (to
calculate NMR properties) CP2K (in form of
their Gaussian and Augmented...
- Yes Yes No Yes Yes
Libxc Abinit ADF APE
Atomistix ToolKit AtomPAW BigDFT Castep CP2K DP Elk
ERKALE exciting GPAW
JDFTx MOLGW Octopus Yambo Yes Yes Yes Yes...
