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 algorithmSimulating Cavity-Modified Electron Transfer Dynamics on NISQ Computers
Lyu N, Khazaei P, Geva E, Batista V. Simulating Cavity-Modified Electron Transfer Dynamics on NISQ Computers. The Journal Of Physical Chemistry Letters 2024, 15: 9535-9542. PMID: 39264851, DOI: 10.1021/acs.jpclett.4c02220.Peer-Reviewed Original ResearchElectron transfer dynamicsElectron transfer rateTransfer dynamicsIntramolecular electron transfer reactionElectron transfer reactionsNISQ computersCavity frequencyMolecular triadMolecular systemsTransfer reactionsQuantum (NISQ) computersNoisy Intermediate-Scale Quantum (NISQ) computersThermo field dynamicsIncreasing coupling strengthTetrahydrofuranTransfer rateCoupling strengthQuantum computationQuantum mechanicsEffect of couplingElectronNISQRate processesOscillatory dynamicsReaction
2013
Chapter 1
Xiao D, Warnke I, Bedford J, Batista V. Chapter 1. Chemical Modelling 2013, 10: 1-31. DOI: 10.1039/9781849737241-00001.Peer-Reviewed Original ResearchInverse molecular designMolecular designDye-sensitized solar cellsMaterials discoveryMolecular design strategyElectronic structure calculationsNovel nonlinear optical materialNonlinear optical materialsCatalyst designSolar fuelsMolecular systemsStructure calculationsSolar cellsOptical materialsDesign strategyComputational approachPromising approach
2002
Coherent Control in the Presence of Intrinsic Decoherence: Proton Transfer in Large Molecular Systems
Batista V, Brumer P. Coherent Control in the Presence of Intrinsic Decoherence: Proton Transfer in Large Molecular Systems. Physical Review Letters 2002, 89: 143201. PMID: 12366043, DOI: 10.1103/physrevlett.89.143201.Peer-Reviewed Original ResearchCoherent controlExcited-state proton transfer dynamicsCoherent control scenarioProton transfer dynamicsDecoherence phenomenaDecoherence measuresSemiclassical approachIntrinsic decoherenceLarge molecular systemsExperimental interestTransfer dynamicsMolecular systemsProton transferTautomerization reactionDecoherenceLarge moleculesPhotoexcitation
1999
Semiclassical molecular dynamics simulations of excited state double-proton transfer in 7-azaindole dimers
Guallar V, Batista V, Miller W. Semiclassical molecular dynamics simulations of excited state double-proton transfer in 7-azaindole dimers. The Journal Of Chemical Physics 1999, 110: 9922-9936. DOI: 10.1063/1.478866.Peer-Reviewed Original ResearchExcited-state double proton transferState double proton transferDouble proton transferPotential energy surfaceInitial value representationProton transferExcited state potential energy surfacesEnergy surfaceFull quantum mechanical calculationsSemiclassical molecular dynamics simulationsState potential energy surfaceQuantum mechanical calculationsSemiclassical initial value representationMolecular dynamics simulationsUltrafast dynamicsSymmetric stretch vibrationSemiclassical resultsQuantum chemistryPopulation decayTautomerization reactionMechanical calculationsCIS levelMolecular systemsReduced dimensionalityIsotopic substitution