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HPCBIOS_2012-80.rst

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HPCBIOS_2012-80: Common Set of DFT codes

Note

Providing (a subset of) popular DFT codes is nearly imperative for most general purpose HPC sites. This is a work-in-progress effort to provide a candidate list, as a single set. There is no particular level of compliance as of yet (all list is at "SHOULD" status).

  • BC Policy: HPCBIOS_2012-80
  • Date of Policy: 2012-12-15

Introduction

The following is a list of tables that document various density-functional theory based electronic structure codes, both periodic and molecular, and atomic pseudopotential codes. This list is no way comprehensive.

DFT production codes

Periodic codes - Plane wave and related methods

VASP http://cms.mpi.univie.ac.at/vasp
CASTEP and CETEP http://www.tcm.phy.cam.ac.uk/castep
CPMD http://www.cpmd.org
ABINIT http://www.abinit.org
BigDFT http://inac.cea.fr/L_Sim/BigDFT
Quantum-Espresso http://www.quantum-espresso.org
PEtot http://www.nersc.gov/~linwang/PEtot/PEtot.html
DACAPO https://wiki.fysik.dtu.dk/dacapo
Socorro http://dft.sandia.gov/Socorro/mainpage.html
DFT++ http://dft.physics.cornell.edu
Octopus http://www.tddft.org/programs/octopus
Paratec http://www.nersc.gov/projects/paratec
DoD Planewave http://cst-www.nrl.navy.mil/people/singh/planewave/v3.0
PARSEC http://www.ices.utexas.edu/parsec
CP2K http://cp2k.berlios.de
GPAW https://wiki.fysik.dtu.dk/gpaw
SPHINX http://www.sphinxlib.de
QBOX http://eslab.ucdavis.edu/software/qbox

Periodic codes - Local orbital basis codes

Quest http://dft.sandia.gov/Quest
SeqQuest http://www.cs.sandia.gov/~paschul/Quest
SIESTA http://www.icmab.es/siesta
CRYSTAL/CSE http://www.cse.dl.ac.uk/Activity/CRYSTAL
AIMPRO http://aimpro.ncl.ac.uk
FPLO http://www.fplo.de
OpenMX http://www.openmx-square.org

Periodic codes - All-electron (augmented methods) codes

ELK http://elk.sourceforge.net
EXCITING http://exciting-code.org
FLEUR http://www.flapw.de
RSPt http://www.rspt.net
WIEN2k http://www.wien2k.at

Molecular codes

Gaussian http://www.gaussian.com
NWChem http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
DMol3 http://people.web.psi.ch/delley/dmol3.html
Jaguar http://www.schrodinger.com/Products/jaguar.html
GAMESS-US http://www.msg.chem.iastate.edu/gamess
QCHEM http://www.q-chem.com
NRLMOL http://quantum.utep.edu/nrlmol/nrlmol.html
MondoSCF http://www.t12.lanl.gov/home/mchalla
ADF http://www.scm.com
deMon http://www.demon-software.com
CADPAC http://www-theor.ch.cam.ac.uk/software/caddoc.html
PyQuante http://pyquante.sourceforge.net
TURBOMOLE http://www.cosmologic.de/QuantumChemistry/main_qChemistry.html

DFT atomic pseudopotential codes

fhi98PP http://www.fhi-berlin.mpg.de/th/fhi98md/fhi98PP
OPIUM http://opium.sourceforge.net
APE http://www.tddft.org/programs/APE
USPP http://www.physics.rutgers.edu/~dhv/uspp
ADPACK http://www.openmx-square.org/adpack/adpack.html
ATOMPAW http://www.wfu.edu/~natalie/papers/pwpaw/man.html
Virtual Vault for PP http://www.nnin.org/nnin_comp_psp_vault.html

DFT functionals

AM05 http://dft.sandia.gov/functionals/AM05.html
PBE http://dft.uci.edu/pubs/PBE.asc
PBEsol http://dft.uci.edu/pubs/PBEsol.html
Truhlar functionals http://comp.chem.umn.edu/info/dft.htm
libxc http://www.tddft.org/programs/octopus/wiki/index.php/Libxc

Useful links

Note

The current form of this policy does not specify 32 bit vs 64 bit or any other architecture, though it is expected that the native architecture of a given system (typically a 64 bit variant) is supported as the default target.