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diff --git a/science/dft++/pkg-descr b/science/dft++/pkg-descr new file mode 100644 index 000000000000..afb9aa34a52c --- /dev/null +++ b/science/dft++/pkg-descr @@ -0,0 +1,20 @@ +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/ |