2006
Matching-pursuit/split-operator-Fourier-transform simulations of excited-state nonadiabatic quantum dynamics in pyrazine
Chen X, Batista V. Matching-pursuit/split-operator-Fourier-transform simulations of excited-state nonadiabatic quantum dynamics in pyrazine. The Journal Of Chemical Physics 2006, 125: 124313. PMID: 17014180, DOI: 10.1063/1.2356477.Peer-Reviewed Original ResearchConceptsNonadiabatic quantum dynamicsQuantum dynamicsFull-dimensional potential energy surfaceGradient-based optimization methodsSecond-order accuracyTime evolution operatorCoherent-state expansionNonadiabatic reaction dynamicsPhotoabsorption cross sectionsPotential energy surfacePhotoabsorption spectroscopyOrder accuracyTrotter expansionWave packetsReaction dynamicsExact simulationOptimization methodSurvival amplitudeModel HamiltonianPolyatomic systemsEnergy surfaceMultidimensional systemsCross sectionsPropagation schemeBenchmark calculations
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