0000000000001548

AUTHOR

Celestino Angeli

0000-0003-1348-8175

showing 4 related works from this author

OpenMolcas: From Source Code to Insight

2019

In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multico…

Wave functionSource codeField (physics)Computer sciencemedia_common.quotation_subjectInterfacesSemiclassical physics010402 general chemistry0601 Biochemistry and Cell Biology01 natural sciencesComputational scienceNOChemical calculationsMathematical methodschemical calculations ; electron correlation ; interfaces ; mathematical methods ; wave function0103 physical sciences0307 Theoretical and Computational ChemistryPhysical and Theoretical ChemistryWave functionWave function Interfaces Chemical calculations Mathematical methods Electron correlationComputingMilieux_MISCELLANEOUSmedia_commonChemical Physics010304 chemical physicsBasis (linear algebra)business.industryDensity matrix renormalization groupElectron correlationSoftware development0803 Computer Software0104 chemical sciencesComputer Science ApplicationsVisualization[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistrybusiness
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The Dalton quantum chemistry program system

2013

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, confi ...

Physics::Computational PhysicsPhysicsNuclear TheoryBiochemistryQuantum chemistryComputer Science ApplicationsComputational MathematicsComputational chemistryAb initio quantum chemistry methodsQuantum mechanicsMolecular electronic structurePhysics::Atomic and Molecular ClustersMaterials ChemistryPhysics::Atomic PhysicsPhysics::Chemical PhysicsPhysical and Theoretical ChemistryWiley Interdisciplinary Reviews: Computational Molecular Science
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Code Interoperability and Standard Data Formats in Quantum Chemistry and Quantum Dynamics: The Q5/Q5cost Data Model

2014

Code interoperability and the search for domain-specific standard data formats represent critical issues in many areas of computational science. The advent of novel computing infrastructures such as computational grids and clouds make these issues even more urgent. The design and implementation of a common data format for quantum chemistry (QC) and quantum dynamics (QD) computer programs is discussed with reference to the research performed in the course of two Collaboration in Science and Technology Actions. The specific data models adopted, Q5Cost and D5Cost, are shown to work for a number of interoperating codes, regardless of the type and amount of information (small or large datasets) …

Theoretical computer scienceGrid ComputingComputer scienceDistributed computingInteroperability010402 general chemistrycomputer.software_genre01 natural sciencesData typegrid computingData modelingquantum chemistryquantum dynamicQuantum DynamicsCode interoperability0103 physical sciencesprogram interoperabilityCommon Data FormatComputingMilieux_MISCELLANEOUSdata format010304 chemical physicsChemistry (all)General ChemistryQuantum ChemistryGridData Format0104 chemical sciences[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistryComputational MathematicsGrid computingData modelProof of conceptcomputerCode interoperability; Quantum Chemistry; Quantum Dynamics; Data Format; Grid ComputingJ. Comput. Chem.
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The problem of interoperability: A common data format for quantum chemistry codes

2007

A common format for quantum chemistry (QC), enhancing code interoperability and communication between different programs, has been designed and implemented. An XML-based format, QC-ML, is presented for representing quantities such as geometry, basis set, and so on, while an HDF5-based format is presented for the storage of large binary data files. Some preliminary applications that use the format have been implemented and are also described. This activity was carried out within the COST in Chemistry D23 project “MetaChem,” in the Working Group “A meta-laboratory for code integration in ab initio methods.” © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007

Computer sciencecomputer.internet_protocolInteroperabilityEfficient XML InterchangeHierarchical Data Format010402 general chemistrycomputer.software_genre01 natural sciencesinterfaces0103 physical sciencesCode interoperabilityCode (cryptography)Physical and Theoretical ChemistryCommon Data FormatComputingMilieux_MISCELLANEOUS010304 chemical physicsProgramming languagecomputer.file_formatCondensed Matter Physicscomputational chemistryAtomic and Molecular Physics and Optics0104 chemical sciencesXML frameworkBinary dataCode interoperability; interfaces; computational chemistry; fortrancomputerXMLfortran
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