0000000000001543

AUTHOR

Marco Verdicchio

showing 2 related works from this author

Coupled-Cluster study of ‘no-pair’ bonding in the tetrahedral Cu4 cluster

2011

Abstract Ab initio Coupled-Cluster calculations with single and double excitations and perturbative correction to the triple, CCSD(T), have been carried out for the high-spin electronic state, ( 5 A 2 ) , of the copper cluster Cu 4 in its tetrahedral arrangement. Like alkali metals clusters, tetrahedral Cu 4 presents a bound quintet state, i.e., a situation where all the valence electrons are unpaired. This rather exotic wavefunction, also known as no-pair bonding state, is examined in detail. The influence of the basis set is also analyzed, as well as the importance of the core correlation and the effect of the basis-set superposition errors.

010304 chemical physicsChemistryAb initioGeneral Physics and Astronomy010402 general chemistryAlkali metal01 natural sciences0104 chemical sciencesCoupled cluster0103 physical sciencesPhysics::Atomic and Molecular ClustersCluster (physics)Tetrahedron[CHIM]Chemical SciencesPhysics::Chemical PhysicsPhysical and Theoretical ChemistryAtomic physicsValence electronWave functionBasis setChemical Physics Letters
researchProduct

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.
researchProduct