Web Standards and Reference Data for First-Principles Simulations

Welcome 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
  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.
  3. Provide reference results on selected quantum simulations.
  4. Provide a collection of pseudopotentials for use in first-principles simulations.

SG15 ONCV Pseudopotentials

The 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 Data

New 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.

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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