2024
A Roadmap for Simulating Chemical Dynamics on a Parametrically Driven Bosonic Quantum Device
Cabral D, Khazaei P, Allen B, Videla P, Schäfer M, Cortiñas R, de Albornoz A, Chávez-Carlos J, Santos L, Geva E, Batista V. A Roadmap for Simulating Chemical Dynamics on a Parametrically Driven Bosonic Quantum Device. The Journal Of Physical Chemistry Letters 2024, 15: 12042-12050. PMID: 39589318, DOI: 10.1021/acs.jpclett.4c02864.Peer-Reviewed Original ResearchZero-point energy motionTransition-state theoryQuantum devicesQuantum effectsThermal bathCoupling strengthReaction dynamicsDegrees of freedomReactive fluxChemical dynamicsHydrogen-bonded dimersProton-transfer reactionsFree energy profilesFree energy barrierDNA base pairsReaction coordinateRate theoryEnergy barrierEnergy profilesChemical reactionsReactionDynamicsTheoryParametrizationCouplingSimulating Chemistry on Bosonic Quantum Devices
Dutta R, Cabral D, Lyu N, Vu N, Wang Y, Allen B, Dan X, Cortiñas R, Khazaei P, Schäfer M, Albornoz A, Smart S, Nie S, Devoret M, Mazziotti D, Narang P, Wang C, Whitfield J, Wilson A, Hendrickson H, Lidar D, Pérez-Bernal F, Santos L, Kais S, Geva E, Batista V. Simulating Chemistry on Bosonic Quantum Devices. Journal Of Chemical Theory And Computation 2024, 20: 6426-6441. PMID: 39068594, DOI: 10.1021/acs.jctc.4c00544.Peer-Reviewed Original ResearchQuantum devicesQuantum two-level systemTwo-level systemMolecular vibronic spectraCalculations of electronic structureQuantum simulationBoson operatorsSystem HamiltonianQuantum computationVibronic spectraElectronic structureChemical dynamicsSolution-phaseReview recent progressGas-phaseChemical structureChemical problemsRecent progressCalculationsSimulate chemistryBosonsHamiltonianOscillationsDynamicsDevices
2023
Matsubara dynamics approximation for generalized multi-time correlation functions
Videla P, Batista V. Matsubara dynamics approximation for generalized multi-time correlation functions. The Journal Of Chemical Physics 2023, 158: 184104. PMID: 37154285, DOI: 10.1063/5.0146654.Peer-Reviewed Original ResearchMulti-time correlation functionsSemi-classical approximationCorrelation functionsClassical dynamicsMatsubara dynamicsClassical dynamic approachQuantum Boltzmann distributionPhase-space integralsPoisson bracketsMatsubara modesExact resultsNumerical testsApproximationPhase problemClassical descriptionBoltzmann distributionChemical dynamicsBenchmark theoryPhase systemPotential showDynamicsHarmonic limitsPractical applicationsGood agreementDynamic approach
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
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
Kepler Predictor–Corrector Algorithm: Scattering Dynamics with One-Over-R Singular Potentials
Markmann A, Graziani F, Batista V. Kepler Predictor–Corrector Algorithm: Scattering Dynamics with One-Over-R Singular Potentials. Journal Of Chemical Theory And Computation 2011, 8: 24-35. PMID: 26592868, DOI: 10.1021/ct200452h.Peer-Reviewed Original ResearchFull quantum dynamics calculationsQuantum dynamics calculationsInterstellar gas dynamicsTwo-body collisionsSemiclassical dynamics simulationTime-reversal symmetricTime-dependent pictureScattering dynamicsClassical simulationsScattering processR potentialClose encountersDynamics simulationsDynamics calculationsExcellent agreementCelestial mechanicsGas dynamicsKepler problemStandard numerical techniquesSingular potentialsParticlesPseudopotentialsCollisionsDynamicsSimulationsTunneling 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
2006
Coherent control of tunnelling dynamics in functionalized semiconductor nanostructures: a quantum-control scenario based on stochastic unitary pulses
Rego L, Abuabara S, Batista V. Coherent control of tunnelling dynamics in functionalized semiconductor nanostructures: a quantum-control scenario based on stochastic unitary pulses. Journal Of Modern Optics 2006, 53: 2519-2532. DOI: 10.1080/09500340600952036.Peer-Reviewed Original ResearchQuantum control scenariosCoherent controlSemiconductor nanostructuresCoherent control scenarioCoherent quantum evolutionWave packet componentsQuartic double-well potentialDouble-well potentialQuantum evolutionTunneling dynamicsParticle tunnelingElectronic excitationPulse fieldInterference phenomenaTunneling barrierExchange energyTunnelingPulsesNanostructuresControl scenariosDynamicsExcitationEnergyFieldArchetype model
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
2002
Semiclassical Molecular Dynamics Simulations of the Excited State Photodissociation Dynamics of H2O in the AB1 Band †
Wu Y, Batista V. Semiclassical Molecular Dynamics Simulations of the Excited State Photodissociation Dynamics of H2O in the AB1 Band †. The Journal Of Physical Chemistry B 2002, 106: 8271-8277. DOI: 10.1021/jp0207735.Peer-Reviewed Original ResearchPhotodissociation dynamicsFull quantum mechanical resultsFull quantum mechanical calculationsSemiclassical molecular dynamics simulationsState photodissociation dynamicsQuantum mechanical resultsExcited vibrational statesPhotodissociation cross sectionsTotal photodissociation cross sectionsQuantum mechanical calculationsSemiclassical initial value representation methodSemiclassical resultsSemiclassical approachVibrational statesMechanical calculationsCross sectionsH2O spectroscopyExcellent agreementMolecular dynamics simulationsMechanical resultsDynamics simulationsCalculationsBandDynamicsH2O
2000
Nonadiabatic photodissociation dynamics of ICN in the à continuum: A semiclassical initial value representation study
Coronado E, Batista V, Miller W. Nonadiabatic photodissociation dynamics of ICN in the à continuum: A semiclassical initial value representation study. The Journal Of Chemical Physics 2000, 112: 5566-5575. DOI: 10.1063/1.481130.Peer-Reviewed Original ResearchFull quantum mechanical calculationsNonadiabatic photodissociation dynamicsPhotodissociation dynamicsMechanical calculationsQuantum mechanical calculationsSemiclassical initial value representation methodSemiclassical resultsNonadiabatic processesRotational distributionsSemiclassical techniquesAbsorption spectraModel HamiltonianExcellent agreementHamiltonianExperimental dataCalculationsContinuumDynamicsSpectraDirect comparisonQuantizationAgreementICN