.. _HPCBIOS_2012-80: 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 ------------ * http://dft.sandia.gov/Quest/DFT_codes.html * http://www.nersc.gov/users/software/applications/materials-science/ * http://www.c3se.chalmers.se/index.php/Software_Beda#Atomistic_Simulation * https://doc.zih.tu-dresden.de/hpc-wiki/bin/view/Compendium/NanoscaleSimulations * http://www.psi-k.org/codes.shtml * http://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software .. 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.