2021
Functional Tensor-Train Chebyshev Method for Multidimensional Quantum Dynamics Simulations
Soley M, Bergold P, Gorodetsky A, Batista V. Functional Tensor-Train Chebyshev Method for Multidimensional Quantum Dynamics Simulations. Journal Of Chemical Theory And Computation 2021, 18: 25-36. PMID: 34898201, DOI: 10.1021/acs.jctc.1c00941.Peer-Reviewed Original ResearchQuantum dynamics simulationsQuantum dynamicsMultidimensional quantum dynamicsHydrogen-bonded DNA base pairsChebyshev methodQuantum effectsTensor train formatDynamics simulationsElectronic configurationRearrangement of protonsInitial stateTheoretical studyEfficient simulationPropagation schemeDNA base pairsChemical systemsProtonsSimulationsDynamics
2019
Vibronic Effects in the Ultrafast Interfacial Electron Transfer of Perylene-Sensitized TiO2 Surfaces
Oliboni R, Yan H, Fan H, Abraham B, Avenoso J, Galoppini E, Batista V, Gundlach L, Rego L. Vibronic Effects in the Ultrafast Interfacial Electron Transfer of Perylene-Sensitized TiO2 Surfaces. The Journal Of Physical Chemistry C 2019, 123: 12599-12607. DOI: 10.1021/acs.jpcc.9b02106.Peer-Reviewed Original ResearchVibronic effectsAbsorption spectraNonadiabatic quantum dynamics simulationsOptical gap decreasesUltrafast transient absorption spectroscopyUltrafast interfacial electron transferQuantum dynamics simulationsEnergy modesTransient absorption spectroscopyTransient absorption spectraQuantum dynamicsBroadband spectroscopyElectron transferVelocity autocorrelation functionClassical trajectoriesExcited statesEnergy shiftGap decreasesWide-band limitS1 stateElectronic populationAbsorption spectroscopyInterfacial electron transferCondon approximationNonequilibrium modes
2016
Time-Sliced Thawed Gaussian Propagation Method for Simulations of Quantum Dynamics
Kong X, Markmann A, Batista V. Time-Sliced Thawed Gaussian Propagation Method for Simulations of Quantum Dynamics. The Journal Of Physical Chemistry A 2016, 120: 3260-3269. PMID: 26845486, DOI: 10.1021/acs.jpca.5b12192.Peer-Reviewed Original ResearchQuantum dynamicsFourth-order Runge-KuttaTime-evolved stateHusimi transformRunge-KuttaCharacteristic equationInitial superpositionGaussian methodOverlap matrixLinear superpositionVelocity VerletIntegral calculationQuantum tunnelingTransform methodFourier transform methodBenchmark calculationsQuantitative agreementPropagation methodRigorous methodGaussianDynamic propagationSimulationsSuperpositionDynamicsEquations
2014
Steered Quantum Dynamics for Energy Minimization
Soley M, Markmann A, Batista V. Steered Quantum Dynamics for Energy Minimization. The Journal Of Physical Chemistry B 2014, 119: 715-727. PMID: 25122515, DOI: 10.1021/jp5046723.Peer-Reviewed Original ResearchOptimal control algorithmDiffeomorphic modulationTime-dependent massNonlinear optimizationQuantum dynamicsIterative schemeEnergy minimizationEffective HamiltonianGlobal minimumControl algorithmLocal minimaAnnealing methodologyMinimizationExtended setAlgorithmDynamicsHamiltonianObservable responseOptimizationDipole momentMinimumScheme
2012
Tunneling through Coulombic barriers: quantum control of nuclear fusion
Saha R, Markmann A, Batista V. Tunneling through Coulombic barriers: quantum control of nuclear fusion. Molecular Physics 2012, 110: 995-999. DOI: 10.1080/00268976.2012.679635.Peer-Reviewed Original ResearchNuclear fusionCoherent control schemeLow-energy collisionsQuantum control scenariosQuantum dynamicsIonization pulseQuantum tunnelingEnergy collisionsReactive scatteringCoulombic barrierInterference phenomenaForbidden regionsProton transferConfiguration spaceSimple modelPossible enhancementScatteringTunnelingPulsesCollisionsProtonsDynamics
2011
Tunneling under Coherent Control by Sequences of Unitary Pulses
Saha R, Batista V. Tunneling under Coherent Control by Sequences of Unitary Pulses. The Journal Of Physical Chemistry B 2011, 115: 5234-5242. PMID: 21384933, DOI: 10.1021/jp108331x.Peer-Reviewed Original ResearchAnti-Zeno effectsQuantum ZenoQuantum dynamicsCoherent evolutionDynamical decoupling protocolsCoherent control scenarioSequence of pulsesCoherent controlDecoupling protocolQuantum statesIncoherent phenomenonStochastic sequencePulse fieldInterference phenomenaPerturbation theoryPulsesPossible realizationControl sequenceSubtle interplayFirst orderControl scenariosDecoherenceDynamicsTunnelingStochastic
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 schemeCoherent Control of Quantum Dynamics with Sequences of Unitary Phase-Kick Pulses
Rego L, Santos L, Batista V. Coherent Control of Quantum Dynamics with Sequences of Unitary Phase-Kick Pulses. Annual Review Of Physical Chemistry 2009, 60: 293-320. PMID: 18999992, DOI: 10.1146/annurev.physchem.040808.090409.Peer-Reviewed Original ResearchCoherent optical controlCoherent control techniquesDynamical decoupling techniquesCoherent control scenarioDynamical decoupling methodsControl of tunnelingRecent experimental breakthroughsSignificant experimental interestCoherent controlLaser pulsesQuantum informationQuantum dynamicsDynamical decouplingOptical controlUnitary operationsExperimental breakthroughsExperimental interestGeneral model systemInterference phenomenaGeneral classActive control methodDynamical processesControl schemeSystem dynamicsDynamical pathways
2007
Multiple unitary-pulses for coherent-control of tunnelling and decoherence
Rego L, Abuabara S, Batista V. Multiple unitary-pulses for coherent-control of tunnelling and decoherence. Journal Of Modern Optics 2007, 54: 2617-2627. DOI: 10.1080/09500340701573343.Peer-Reviewed Original ResearchCoherent optical manipulationQuantum dynamical phenomenaControl of decoherenceElectronic quantum dynamicsCoherent quantum evolutionOverall relaxation dynamicsWave packet componentsQuantum control scenariosQuantum dot systemOptical manipulationQuantum controlQuantum dynamicsQuantum tunnelingPhonon cavityElectronic excitationElectron tunnelingRelaxation dynamicsDot systemState tunnelingPulse fieldTunneling processQuantum dotsThermal bathInterference phenomenaTunneling barrierThe 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 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
Model study of coherent quantum dynamics of hole states in functionalized semiconductor nanostructures
Rego L, Abuabara S, Batista V. Model study of coherent quantum dynamics of hole states in functionalized semiconductor nanostructures. The Journal Of Chemical Physics 2005, 122: 154709. PMID: 15945658, DOI: 10.1063/1.1873712.Peer-Reviewed Original ResearchSemiconductor band gapHole statesBand gapMixed quantum-classical methodDensity functional theory molecular dynamics simulationsCoherent quantum dynamicsInterfacial electron transferTheory molecular dynamics simulationsQuantum-classical methodProcess of photoexcitationHundreds of picosecondsElectron-hole pair separationQuantum dynamicsElectronic coherenceNuclear dynamicsSemiconductor nanostructuresInterband statesIntrinsic decoherenceElectronic statesRelaxation dynamicsHole tunnelingExperimental interestVacuum conditionsMolecular adsorbatesElectron transferMatching-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