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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.  ...  Finally, we present a very accurate Li2 potential energy curve obtained by running simultaneously several hundreds tasks on the grid.  ...  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.  ...  Not only will these results help to change the data management model in the field of Quantum Chemistry, but the methodology can be applied to other pressing problems related to data in computational and  ...  We also thank the ZCAM, and especially its Director, Michel Mareschal, for hosting and co-organizing the vibrant workshop in which the Quixote project was born.  ... 
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 FORTRAN API to handle Quantum Chemistry large datasets The Q5Cost library provides read and write access to files defined in accordance with the data model described before (Q5cost data model)  ...  Chapter 7 The BSSE: A test study on the Neon dimer We will present in this Chapter a detailed study [75] of the influence of BSSE in the determination of Long Range Dispersion Coefficients, comparing  ... 
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)
As a matter of fact, we have designed and implemented on the grid a Fortran code (called gmtsigma.f) best fitting the measurements of the intensity of the CMB experiments taken as a function of the angle  ...  Moreover for RFIO, dCap and others, libraries have to be linked with the applications, which makes this approach useless for communities where the source code of the application is not available.  ... 
doi:10.18154/rwth-2015-04977 fatcat:4xsrx6padrdpfflja23ztvudnm