Web standards for first-principles simulations

Welcome to www.quantum-simulation.org, a web resource for electronic structure computations and first-principles molecular dynamics simulations. The quantum-simulation.org web site aims at promoting the use of XML standards for interchange of simulation data in the area of electronic structure calculations and first-principles molecular dynamics simulations. Specific goals are
  1. Provide examples of XML Schema specifications and documents as well as examples of use of these documents in actual simulations.
  2. Provide a forum to discuss best practices in the development of web standards for electronic structure and molecular dynamics simulation software.

XML Schemas Working Drafts

FPMD sample 1.0: an XML Schema specification of a sample used in a first-principles molecular dynamics simulation. This schema is currently used by the Qbox code.

FPMD species 1.0: an XML Schema specification of an atomic species used in a first-principles molecular dynamics, including the definition of a norm-conserving, non-local or semi-local pseudopotential.This schema is currently used by the Qbox code.

Namespaces

The http://www.quantum-simulation.org namespace URI is used to identify QSO documents and schema specifications. The namespace URI for the FPMD schemas is http://www.quantum-simulation.org/ns/fpmd/fpmd-1.0

XML Schema definitions

QSO Schema definitions conform to the W3C Schema recommendation http://www.w3.org/TR/2004/REC-xmlschema-0-20041028  

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