Chris Walker <[email protected]> writes: > Andreas Tille <[email protected]> writes: > > > On Wed, 21 Jan 2009, Jörg-Volker Peetz wrote: > > > > > other candidates in this category are, IMHO, > > > > > > | QUANTUMESPRESSO | http://www.quantum-espresso.org/ > > > Integrated suite of computer codes for electronic-structure calculations > > > and > > > materials modeling at the nanoscale. It is based on density-functional > > > theory, > > > plane waves, and pseudopotentials (both norm-conserving and ultrasoft). > > > > > > PWscf http://www.pwscf.org/ > > > Computer code for electronic-structure calculations within > > > Density-Functional > > > Theory and Density-Functional Perturbation Theory, using pseudopotentials > > > and a > > > plane-wave basis set. > > > > > > CP2K http://cp2k.berlios.de/ > > > Perform atomistic and molecular simulations of solid state, liquid, > > > molecular > > > and biological systems. It provides a general framework for different > > > methods > > > such as e.g. density functional theory (DFT) using a mixed Gaussian and > > > plane > > > waves approach (GPW), and classical pair and many-body potentials. > > > > So do you think that we should start with a "simulation" task in Debian > > Science. > > I suspect "simulation" is too generic. The packages you list perfom > abinitio quantum mechanics to determine structure[1] > > > Do we have any existing packages which fit into this task. > > abinit and openmx are both do DFT calculations and are part > of the physics metapackage. > > http://wiki.debian.org/DebianScience/Chemistry > > lists mpqc and psi3 as well - AFAIK, these don't do DFT, but do do > abinitio calculations. > > There are thus already 4 abinitio programs in Debian, in addition to > the three you mention.
And in addition to that, there is a possible ITP of DFT++ at http://lists.debian.org/debian-science/2008/07/msg00088.html Chris -- To UNSUBSCRIBE, email to [email protected] with a subject of "unsubscribe". Trouble? Contact [email protected]
