-
ONETEP (Order-N
Electronic Total Energy Package) is a linear-scaling
density functional theory software package able to run on
parallel computers. It uses...
-
CRUNCH CRYSTAL Firefly GAMESS (UK)
GAMESS (US)
Gaussian Jaguar MOLCAS MOLPRO ONETEP OpenAtom ORCA
PLATO PQS Q-Chem
Quantemol Scigress Spartan TeraChem TURBOMOLE...
-
CRUNCH CRYSTAL Firefly GAMESS (UK)
GAMESS (US)
Gaussian Jaguar MOLCAS MOLPRO ONETEP OpenAtom ORCA
PLATO PQS Q-Chem
Quantemol Scigress Spartan TeraChem TURBOMOLE...
-
CRUNCH CRYSTAL Firefly GAMESS (UK)
GAMESS (US)
Gaussian Jaguar MOLCAS MOLPRO ONETEP OpenAtom ORCA
PLATO PQS Q-Chem
Quantemol Scigress Spartan TeraChem TURBOMOLE...
- Free, GPL
Fortran 95, C Yes Yes Yes, CUDA and
OpenCL Yes,
NetCDF Unknown
ONETEP Academic,
Commercial Fortran 2003 Yes Yes Yes, CUDA Yes, HDF5 Unknown OpenAtom...
-
carbon CASTEP: to
predict electronic, optical, and
structural properties ONETEP: to
perform linear-scaling
density functional theory simulations DMol3:...
-
CASTEP and has been
involved in the
development of the
linear scaling code
ONETEP. He was the 23rd most
highly cited Physical Scientist in the UK between...
- density-functional theory, in
particular his
leading role in the
development of the
ONETEP code used in both
academe and industry." 2011
Andrei Starinets, "For his...
- Qbox/Qb@ll Q-Chem
Spartan TeraChem TURBOMOLE YAMBO code ORCA
Jaguar GPAW
ONETEP VASP
Quantum ESPRESSO Runge, Erich; Gross, E. K. U. (1984). "Density-Functional...
- form of
their Gaussian and
Augmented Plane Wave (GAPW) Method) CP-PAW GPAW
ONETEP PWPAW S/PHI/nX
Quantum ESPRESSO VASP Blöchl, P.E. (1994). "Projector augmented-wave...
