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Directory Sites
Adaptive Coordinate Real-space Electronic Structure code (ACRES)
Density-functional theory (DFT) code designed to perform total energy calculations for atoms, molecules, bulk solids and surfaces on parallel computers such as CM-5, IBM SP2 and ORIGIN 2000. These calculations are performed in real space on a grid that is adapted to spatially inhomogeneous cutoff (or resolution) requirements of a given system.
cst-www.nrl.navy.mil
Codes from a course by Walter Johnson. Mod_pot.f determines the parameters in a model potential for an atom with one valence electron. Nrhf.f calculates nonrelativistic Hartree-Fock wave functions for closed-shell atoms.
www.nd.edu
Package for creating and integrating chemistry schemes in atmospheric models without the need to write any Fortran code to solve the chemical rate equations. Developed by Dr. Glenn Carver and Dr. Paul Brown (assisted by Dr. Oliver Wild) of the Centre for Atmospheric Science, Cambridge University, UK.
www.atm.ch.cam.ac.uk
Fortran 90 and HPF Programs Related to the Book "An Introduction to Computational Physics", by Tao Pang, Cambridge University Press (1997).
www.physics.unlv.edu
Computer Simulation Methods in Physics
Fortran 90 codes for course taught by Ari Harju.
www.fyslab.hut.fi
Programs from the book by Rubin Landau.
www.physics.orst.edu
Codes from course by David Tomanek.
computation.pa.msu.edu
Codes in Fortran and Basic from book by Steven Koonin and Dawn Meredith.
www.computationalphysics.info
Monte Carlo code for studying neutral transport in plasmas, with emphasis on fusion applications.
w3.pppl.gov
Computer Simulation of Liquids
Fortran code from the book by M.P. Allen and D. Tildesley.
Solves the one-dimensional Schrodinger equation for bound state eigenvalues and eigenfunctions corresponding to a potential V(x).
www.tlchm.bris.ac.uk
Vienna Ab-Initio Simulation Package (VASP)
Performs ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in VAMP/VASP is based on a 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-step using efficient matrix diagonalization schemes and an efficient Pulay mixing.
cms.mpi.univie.ac.at
Uses the Hirsch-Fye algorithm, implements methods in the paper "Dynamical Mean-Field Theory of Strongly Correlated Fermion Systems".
www.physics.rutgers.edu
Plane-Wave Self-Consistent Field (PWscf)
Programs for electronic structure calculations within Density-Functional Theory and Density-Functional Perturbation Theory, using a Plane-Wave basis set and pseudopotentials. PWscf is released under the GNU General Public License.
www.pwscf.org
Molecular dynamics programs in Fortran 90
By Furio Ercolessi.
www.fisica.uniud.it