2007
The MP/SOFT methodology for simulations of quantum dynamics: Model study of the photoisomerization of the retinyl chromophore in visual rhodopsin
Chen X, Batista V. The MP/SOFT methodology for simulations of quantum dynamics: Model study of the photoisomerization of the retinyl chromophore in visual rhodopsin. Journal Of Photochemistry And Photobiology A Chemistry 2007, 190: 274-282. DOI: 10.1016/j.jphotochem.2007.05.015.Peer-Reviewed Original ResearchNonadiabatic quantum dynamicsQuantum dynamicsNonadiabatic dynamicsMixed quantum-classical approachTime-dependent Schrödinger equationComplex quantum dynamicsQuantum-classical approachResonance Raman excitationMultichannel time-dependent Schrödinger equationExcited-state gradientsPotential energy surfaceRetinyl chromophoreNuclear wavepacketsRaman excitationPolyatomic systemsEnergy surfaceModel HamiltonianSchrödinger equationTrans photoisomerizationMultidimensional systems
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