DFT++, A density functional software Maintained by:maho@FreeBSD.org Port Added: 20 Mar 2004 04:51:10
DFT++ is a density functional package,
The software is fully cache and register optimized,
and runs in serial, threaded, MPI and mixed threaded-MPI parallel
environments.
For academic users, authors request that publications using results
obtained with this software reference
"New algebraic formulation of density functional calculation,"
by Sohrab Ismail-Beigi and T.A. Arias, Computer Physics Communications
128:1-2, 1-45 (June 2000). and, if using the wavelet basis, further reference
"Multiresolution analysis of electronic structure: semicardinal
and wavelet bases,"
T.A. Arias, Reviews of Modern Physics 71:1, 267-311 (January 1999).
and "Robust ab initio calculation of condensed matter: transparent
convergence through semicardinal multiresolution analysis,'' I.P. Daykov,
T.A. Arias, and Torkel D. Engeness, Physical Review Letters,
90:21, 216402 (May 2003).
documents are available at http://dft.physics.cornell.edu/doc/
WWW: http://dft.physics.cornell.edu/
A Density functional software. This software has a unique design
based upon the DFT++ algebraic framework introduced in Computer
Physics Communications 128, 1-45 (June 2000).
This framework allows us to transparently separate the computational
guts (cache optimization, parallelization, etc.) from the introduction
of new representations (plane waves, wavelets) and new
physics (new density functionals, linear response theory,
dielectric solutions).
The software is fully cache and register optimized,
and runs in serial, threaded, MPI and mixed threaded-MPI
parallel environments.
