2024
Subspace-Search Quantum Imaginary Time Evolution for Excited State Computations
Cianci C, Santos L, Batista V. Subspace-Search Quantum Imaginary Time Evolution for Excited State Computations. Journal Of Chemical Theory And Computation 2024, 20: 8940-8947. PMID: 39352769, DOI: 10.1021/acs.jctc.4c00915.Peer-Reviewed Original ResearchNoisy intermediate-scale quantumQuantum imaginary time evolutionImaginary time evolutionExcited statesQuantum (NISQStudy of excited statesComputation of excited statesLow-lying excited statesTime evolutionVariational quantum imaginary time evolutionCalculation of low-lying excited statesExcited state computationsQuantum systemsSmall molecular systemsVariational quantumLiH moleculeQuantum devicesGround stateQuantum computationQuantumMolecular systemsState algorithmState computationsLocal minimaVariational algorithm
2023
Spectral kissing and its dynamical consequences in the squeeze-driven Kerr oscillator
Chávez-Carlos J, Lezama T, Cortiñas R, Venkatraman J, Devoret M, Batista V, Pérez-Bernal F, Santos L. Spectral kissing and its dynamical consequences in the squeeze-driven Kerr oscillator. Npj Quantum Information 2023, 9: 76. PMID: 38665256, PMCID: PMC11041765, DOI: 10.1038/s41534-023-00745-1.Peer-Reviewed Original ResearchExcited-state quantum phase transitionsQuantum phase transitionQuantum information processingFundamental physics questionsTime-ordered correlatorsPhase transitionDynamical consequencesCold atomsTransmon qubitsQuantum computerIon trapKerr oscillatorsPhysics questionsExcited statesCircuit platformPeriodic revivalsEffective HamiltonianTransmonNonlinear oscillatorsQubitsInformation processingOscillatorSlow evolutionTransitionEngineering implementation
2020
Vibronic Dynamics of Photodissociating ICN from Simulations of Ultrafast X‐Ray Absorption Spectroscopy
Morzan U, Videla P, Soley M, Nibbering E, Batista V. Vibronic Dynamics of Photodissociating ICN from Simulations of Ultrafast X‐Ray Absorption Spectroscopy. Angewandte Chemie 2020, 132: 20219-20223. DOI: 10.1002/ange.202007192.Peer-Reviewed Original ResearchUltrafast X-ray absorption spectroscopySoft X-ray spectral regionSpectral regionDetailed dynamical informationX-ray absorption spectroscopyPhotodissociation of ICNProbe spectroscopyCoherent vibrationsProbe spectraUltrafast resolutionVibronic dynamicsExcited statesAtomic specificitySpectral lineshapesAbsorption spectroscopyDynamical informationCN fragmentsTime-domain signaturesPhotochemical processesFrontier orbitalsDirect insightSpectroscopyProbability densityPhotodissociationLineshapeEfficient Multiphoton Sampling of Molecular Vibronic Spectra on a Superconducting Bosonic Processor
Wang C, Curtis J, Lester B, Zhang Y, Gao Y, Freeze J, Batista V, Vaccaro P, Chuang I, Frunzio L, Jiang L, Girvin S, Schoelkopf R. Efficient Multiphoton Sampling of Molecular Vibronic Spectra on a Superconducting Bosonic Processor. Physical Review X 2020, 10: 021060. DOI: 10.1103/physrevx.10.021060.Peer-Reviewed Original ResearchMolecular vibronic spectraMultiphoton quantum statesVibronic spectraLinear optical systemsVibrational excited statesOptical photonsKerr interactionPhoton numberQuantum statesSuperconducting architecturesQuantum systemsOptical systemExcited statesQuantum machineBosonic systemsSuperconducting devicesGaussian operationsPhotoelectron processesInput statesMolecular ensemblesBosonic structurePhotonsPromising platformSpectraEfficient preparation
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
2014
Excited-State Intramolecular Hydrogen Transfer (ESIHT) of 1,8-Dihydroxy-9,10-anthraquinone (DHAQ) Characterized by Ultrafast Electronic and Vibrational Spectroscopy and Computational Modeling
Mohammed O, Xiao D, Batista V, Nibbering E. Excited-State Intramolecular Hydrogen Transfer (ESIHT) of 1,8-Dihydroxy-9,10-anthraquinone (DHAQ) Characterized by Ultrafast Electronic and Vibrational Spectroscopy and Computational Modeling. The Journal Of Physical Chemistry A 2014, 118: 3090-3099. PMID: 24684387, DOI: 10.1021/jp501612f.Peer-Reviewed Original ResearchElectronic excited statesExcited-state intramolecular hydrogen transferExcited statesElectronic excited-state dynamicsS1 electronic excited stateTriplet statePump-probe dataExcited state populationExcited-state dynamicsSinglet state decayPs time scaleVibrational energy redistributionGround state recoverySubnanosecond time scaleTime scalesVibrational spectroscopyExcited singlet states decayUltrafast electronicsFirst triplet stateUV/Population transferEquilibrium population dynamicsVibrational coolingState decayRelaxation dynamics
1999
Femtosecond photoelectron spectroscopy of the I2− anion: Characterization of the Ã′ 2Πg,1/2 excited state
Zanni M, Batista V, Greenblatt B, Miller W, Neumark D. Femtosecond photoelectron spectroscopy of the I2− anion: Characterization of the Ã′ 2Πg,1/2 excited state. The Journal Of Chemical Physics 1999, 110: 3748-3755. DOI: 10.1063/1.478264.Peer-Reviewed Original ResearchFemtosecond photoelectron spectroscopyEquilibrium bond lengthPhotoelectron spectroscopyBond lengthsWell depthPotential energy curvesUpper state potentialRepulsive potential wallExcited statesEnergy curvesState potentialPotential wallSemiempirical resultsSpectroscopyMorse potentialAnionsAttractive portionStateSpectraPotential
1998
Semiclassical molecular dynamics simulations of ultrafast photodissociation dynamics associated with the Chappuis band of ozone
Batista V, Miller W. Semiclassical molecular dynamics simulations of ultrafast photodissociation dynamics associated with the Chappuis band of ozone. The Journal Of Chemical Physics 1998, 108: 498-510. DOI: 10.1063/1.475413.Peer-Reviewed Original ResearchElectronic potential energy surfacesSemiclassical molecular dynamics simulationsUltrafast photodissociation dynamicsChappuis bandsSemiclassical initial value representation methodTime-dependent picturePotential energy surfaceUltrafast dynamicsPhotodissociation dynamicsSemiclassical resultsExcited statesNonadiabatic processesMolecular dynamics simulationsEnergy surfaceModel HamiltonianVisible lightGas phaseDynamical featuresDynamics simulationsRealistic reactionsOzoneBandPredissociationPhotodissociationPhotoexcitation