fpmd.ucdavis.edu
Electronic Structure Laboratory
http://fpmd.ucdavis.edu/potentials/index.htm
The following table provides pseudopotentials in the www.quantum-simulation.org. QSO) format. Links in the table point to subdirectories containing pseudopotential files (pdf and PostScript plots, output of generation program, gnuplot data file and XML file in QSO format). The potentials provided in this site are distributed without warranty. In most cases, potentials were not tested. Potentials should be thoroughly tested before being used in simulations. BHS potentials were generated using the data in ...
eslab.ucdavis.edu
Electronic Structure Laboratory
http://eslab.ucdavis.edu/software/index.htm
Qbox is a C /MPI First-Principles Molecular Dynamics code. For further details, see the Qbox home page. XML Schemas for first-principles simulation are developed to facilitate data sharing and code interoperability. Examples of schemas are available at http:/ www.quantum-simulation.org. Is a framework developed to facilitate verification and validation of electronic structure programs. Upf2qso: Pseudopotential conversion program. Into the http:/ www.quantum-simulation.org. V14, updated 2014-02-24).
fpmd.ucdavis.edu
www.quantum-simulation.org
http://fpmd.ucdavis.edu/qso/reference/index.htm
The quantum-simulation.org water PBE400 dataset. Electronic structure of bulk diamond. Structure of the water dimer. Electronic structure of the Ge crystal.
