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Large-Scale Quantum Monte Carlo Electronic Structure Calculations on the EGEE Grid [chapter]

Antonio Monari, Anthony Scemama, Michel Caffarel
2011 Remote Instrumentation for eScience and Related Aspects  
A grid implementation of a massively parallel quantum Monte Carlo (QMC) code on the EGEE grid architecture is discussed.  ...  Technical details allowing an efficient implementation are presented and the grid performance (number of queued, running, and executed tasks as a function of time) is discussed.  ...  The authors also wish to thank the French PICS action 4263 and European COST in Chemistry D37 "GridChem".  ... 
doi:10.1007/978-1-4614-0508-5_13 fatcat:hh2xkv2sojdfzmw2iywas56wne

The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age

Sam Adams, Pablo de Castro, Pablo Echenique, Jorge Estrada, Marcus D Hanwell, Peter Murray-Rust, Paul Sherwood, Jens Thomas, Joe Townsend
2011 Journal of Cheminformatics  
Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules.  ...  The standardised representation of the results will facilitate software interoperability, for example making it easier for analysis tools to take data from different QC packages, and will also help with  ...  We thank as well the Daresbury Laboratory of the UK Science and Technology Facilities Council (STFC), which sponsored the First Quixote Conference, and EPSRC for supporting for the contribution of Jens  ... 
doi:10.1186/1758-2946-3-38 pmid:21999363 pmcid:PMC3206452 fatcat:v62urvg22rdurbgum6eg4ballq

Ab initio computation of electric properties and intermolecular forces

Antonio <1976> Monari, Gian Luigi Bendazzoli
Part III Code Interoperability in Quantum Chemistry: Qcml/Q5Cost A Grid Oriented Common Format Chapter 9 A Grid Oriented Common Format for Quantum Chemistry data "Computational Grids are the equivalent  ...  Q5Cost: a HDF5 format for Quantum Chemistry For the large binary data distinctive of quantum chemistry, we need to find a suitable technology that can merge characteristics like portability, efficiency  ...  In particular we will examine how the use of Counterpoise Correction affect the behavior of CI and CC methods, expecially in connection with size consistency problem.  ... 
doi:10.6092/unibo/amsdottorato/468 fatcat:xva4sx4mlrdqjmso23m3pb2zfy

A Science Gateway for Molecular Simulations

Sandra Gesing, Peter Kacsuk, Miklos Kozlovsky, Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, Andre Brinkmann, Gregor Fels, Richard Grunzke, Sonja Herres-Pawlis, Jens Krüger, Lars Packschies (+6 others)
The common data format is crucial for seamless integration of different applications within the SOMA2 system.  ...  employing a common data exchange format, CML (Chemical Markup Language).  ... 
doi:10.18154/rwth-2015-04977 fatcat:4xsrx6padrdpfflja23ztvudnm