Theory and Computation Facility
The scientific software briefly described below is available for use on the CFN cluster under the auspices of an approved
user proposal. Documentation listed here is publicly available.
Software Available for Use on the CFN Cluster
Abinit
Package supporting the calculation of ground state properties based on Density Functional Theory with substantial functionality supporting
linear response theory, density functional perturbation theory, phonon properties and excited state properties in the GW approximation. The
computational approach is based on pseudopotentials with a planewave basis set, which requires the system under study be set up with periodic
boundary conditions. The PAW approach is also supported.
Documentation: http://www.abinit.org/
Contact: Mark Hybertsen
CASTEP
CASTEP is a state-of-the-art quantum mechanics-based program designed specifically for solid-state materials science. CASTEP employs the
density functional theory plane-wave pseudopotential method, which allows you to perform first-principles quantum mechanics calculations that
explore the properties of crystals and surfaces in materials such as semiconductors, ceramics, metals, minerals, and zeolites.
Documentation: http://www.tcm.phy.cam.ac.uk/castep/
Contact: Ping Liu
CPMD
The CPMD code is a plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
Documentation: http://www.cpmd.org
Contact: Jim Davenport
DMol3
DMol3 is a unique density functional theory (DFT) quantum mechanical code that allows users to study problems in the gas phase, solvent,
surface, and solid environments. Owing to its unique approach to electrostatics, DMol3 has long been one of the fastest methods for molecular
DFT calculations and can quickly perform structure optimizations of molecular systems using delocalized internal coordinates. DMol3 can also
be used to search very efficiently for transition states using a combination of LST/QST algorithms with conjugate gradient refinement, thereby
avoiding the computationally expensive calculation of the Hessian matrix.
Documentation: http://people.web.psi.ch/delley/dmol3.html
Contact: Ping Liu
Gamess
The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package. GAMESS can compute SCF
wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration Interaction,
second order perturbation Theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation. Nuclear gradients are
available, for automatic geometry optimization, transition state searches, or reaction path following. Computation of the energy hessian permits
prediction of vibrational frequencies, with IR or Raman intensities. Solvent effects may be modeled by the discrete Effective Fragment potentials,
or continuum models such as the polarizable Continuum Model. Numerous relativistic computations are available, including third order Douglas-Kroll
scalar corrections, and various spin-orbit coupling options. The Fragment Molecular Orbital method permits use of many of these sophisticated
treatments to be used on very large systems, by dividing the computation into small fragments. Nuclear wavefunctions can also be computed, in VSCF,
or with explicit treatment of nuclear orbitals by the NEO code.
Documentation: http://www.msg.ameslab.gov/GAMESS/
Contact: Jim Davenport, Jim Muckerman
Gromacs
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to
millions of particles.
Documentation: http://www.gromacs.org/
Contact: Jim Davenport
Molpro
MOLPRO is a complete system of ab initio programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and
P. J. Knowles, and containing contributions from a number of other authors. As distinct from other commonly used quantum chemistry packages, the
emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference
CI, coupled cluster and associated methods. Using recently developed integral-direct local electron correlation methods, which significantly reduce
the increase of the computational cost with molecular size, accurate ab initio calculations can be performed for much larger molecules than with most
other programs.
Documentation: http://www.molpro.net/
Contact: Jim Muckerman
NWChem
NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation
clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources.
NWChem has been developed by the Molecular Sciences Software group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest
National Laboratory (PNNL). Installation in progress.
Documentation: http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
Contact: Jim Muckerman
Quantum Espresso
Integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale based on density functional theory
implemented with pseudopotentials and a planewave basis set. Capabilities include structure optimization, molecular dynamics, linear response,
vibrational dynamics and transition-path optimization.
Documentation: http://www.quantum-espresso.org/
Contact: Mark Hybertsen
TURBOMOLE
TURBOMOLE is a quantum chemical program package, initially developed in the group of Prof. Dr. Reinhart Ahlrichs at the University of Karlsruhe
and at the Forschungszentrum Karlsruhe. With almost 20 years of continuous development TURBOMOLE has become a valuable tool used by academic and
industrial researchers. It is used in research areas ranging form homogeneous and heterogeneous catalysis, inorganic and organic chemistry to various
types of spectroscopy, and biochemistry. The philosophy behind the development of the code was, and still is, its usefulness for applications.
Documentation: http://www.turbomole.com/
Contacts: Jim Muckerman, Mark Hybertsen
VASP
VASP is a complex package for performing ab-initio quantum-mechanical molecular dynamics (MD) simulations using pseudopotentials or the
projector-augmented wave method and a plane wave basis set. The approach implemented in VASP is based on the (finite-temperature) local-density
approximation with the free energy as variational quantity and an exact evaluation of the instantaneous electronic ground state at each MD time step.
VASP uses efficient matrix diagonalisation schemes and an efficient Pulay/Broyden charge density mixing. Forces and the full stress tensor can be
calculated with VASP and used to relax atoms into their instantaneous ground-state.
Documentation: http://cms.mpi.univie.ac.at/vasp/vasp/vasp.html
Contact: Ping Liu
Last Modified: May 6, 2008
Please forward all questions about this site to:
Stephen Giordano.
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