2005
Matching-pursuit∕split-operator Fourier-transform simulations of nonadiabatic quantum dynamics
Wu Y, Herman M, Batista V. Matching-pursuit∕split-operator Fourier-transform simulations of nonadiabatic quantum dynamics. The Journal Of Chemical Physics 2005, 122: 114114. PMID: 15836208, DOI: 10.1063/1.1881132.Peer-Reviewed Original ResearchNonadiabatic quantum dynamicsQuantum dynamicsGradient-based optimization methodsStandard perturbation expansionAdiabatic quantum dynamicsNonadiabatic dynamicsTime evolution operatorCoherent state representationCanonical model systemOptimization methodPerturbation expansionMultidimensional systemsNatural extensionPropagation schemeFourier transform methodMatching pursuit algorithmPropagation methodDynamicsSimulationsTesting simulationsAlgorithmOperatorsAccuracyScheme
2004
Quantum tunneling dynamics in multidimensional systems: A matching-pursuit description
Wu Y, Batista V. Quantum tunneling dynamics in multidimensional systems: A matching-pursuit description. The Journal Of Chemical Physics 2004, 121: 1676-1680. PMID: 15260718, DOI: 10.1063/1.1766298.Peer-Reviewed Original Research
2002
Real time path integrals using the Herman–Kluk propagator
Burant J, Batista V. Real time path integrals using the Herman–Kluk propagator. The Journal Of Chemical Physics 2002, 116: 2748-2756. DOI: 10.1063/1.1436306.Peer-Reviewed Original ResearchFull quantum mechanical resultsOne-dimensional potential energy surfaceReal-time path integralsSemiclassical initial value representationHerman-Kluk propagatorQuantum dynamics calculationsTime evolution operatorInverse overlap matrixQuantum mechanical resultsInitial value representationCoherent state representationLong-time dynamicsPotential energy surfaceTwo-dimensional systemsHerman-Kluk semiclassical initial value representationEvolution operatorNonadiabatic dynamicsTime propagatorPath integralEnergy surfaceOverlap matrixQuantitative agreementDynamics calculationsApproximate calculationBasis set