Web Standards and Reference Data for First-Principles SimulationsWelcome to quantum-simulation.org, a web resource for electronic structure computations and first-principles molecular dynamics simulations. The quantum-simulation.org web site aims at providing reference simulation data and 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
- Provide examples of XML Schema specifications and documents as well as examples of use of these documents in actual simulations.
- Provide a forum to discuss best practices in the development of web standards for electronic structure and molecular dynamics simulation software.
- Provide reference results on selected quantum simulations.
- Provide a collection of pseudopotentials for use in first-principles simulations.
SG15 ONCV PseudopotentialsThe SG15 collection of Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials. New: Version 1.2 of the potentials is available, featuring a smooth local potential near r=0 for improved numerical convergence in plane wave calculations.
Reference DataNew The SCAN330 dataset of first-principles molecular dynamics simulations of water.
The PBE400 dataset of first-principles molecular dynamics simulations of water.
The SALT2017 dataset of first-principles molecular dynamics simulations of the effects of dissolved NaCl on the structure of water.
The NACL2016 dataset of first-principles molecular dynamics simulations of solvated NaCl.
XML Schemas Working Drafts
FPMD sample: 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: 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.
FPMD function3d: an XML Schema specification of a function represented on a three-dimensional grid.
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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