2009
Quantum Dynamics of the Excited‐State Intramolecular Proton Transfer in 2‐(2′‐Hydroxyphenyl)benzothiazole
Kim J, Wu Y, Brédas J, Batista V. Quantum Dynamics of the Excited‐State Intramolecular Proton Transfer in 2‐(2′‐Hydroxyphenyl)benzothiazole. Israel Journal Of Chemistry 2009, 49: 187-197. DOI: 10.1560/ijc.49.2.187.Peer-Reviewed Original ResearchReaction dynamicsExcited state intramolecular proton transfer (ESIPT) dynamicsExcited state potential energy surfacesExcited-state reaction dynamicsReaction surface HamiltonianExcited-state intramolecular proton transferUltrafast reaction dynamicsCoherent-state expansionProton transfer dynamicsPotential energy surfaceIntramolecular proton transferQuantum dynamicsTime evolution operatorSurface HamiltonianWave packetsSurvival amplitudeTrotter expansionPolyatomic systemsEnergy surfacePropagation methodProton transferTautomerization reactionExperimental dataFourier transform methodPropagation scheme
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 calculationsMatching-pursuit split-operator Fourier-transform simulations of excited-state intramolecular proton transfer in 2-(2′-hydroxyphenyl)-oxazole
Wu Y, Batista V. Matching-pursuit split-operator Fourier-transform simulations of excited-state intramolecular proton transfer in 2-(2′-hydroxyphenyl)-oxazole. The Journal Of Chemical Physics 2006, 124: 224305. PMID: 16784272, DOI: 10.1063/1.2202847.Peer-Reviewed Original ResearchExcited state intramolecular proton transfer (ESIPT) dynamicsExcited state potential energy surfacesReaction surface HamiltonianExcited-state intramolecular proton transferComplex quantum dynamicsUltrafast reaction dynamicsCoherent-state expansionProton transfer dynamicsPhotoabsorption cross sectionsSemiclassical initial value representation methodPotential energy surfaceIntramolecular proton transferQuantum dynamicsTime evolution operatorSemiclassical simulationsSurface HamiltonianSemiclassical approachWave packetsReaction dynamicsSurvival amplitudeTrotter expansionPolyatomic systemsEnergy surfaceCross sectionsCorresponding 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
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