2021
Iterative Power Algorithm for Global Optimization with Quantics Tensor Trains
Soley M, Bergold P, Batista V. Iterative Power Algorithm for Global Optimization with Quantics Tensor Trains. Journal Of Chemical Theory And Computation 2021, 17: 3280-3291. PMID: 33956426, DOI: 10.1021/acs.jctc.1c00292.Peer-Reviewed Original ResearchGlobal optimizationGlobal minimumTensor-train representationImaginary time propagation methodElectronic structure calculationsGlobal search optimizationPower iteration methodTime propagation methodGlobal search problemPosition expectation valuesCurse of dimensionalityMolecular geometry optimizationStructure calculationsPower algorithmDistribution ρTensor trainOptimization problemIteration methodProbability distributionPotential energy surfaceOptimization algorithmSearch optimizationExpectation valuesDelta functionPrime number
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 scheme
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 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
2002
Real time path integrals using the Herman–Kluk propagator
Burant J, Batista V. Real time path integrals using the Herman–Kluk propagator. The Journal Of Chemical Physics 2002, 116: 2748-2756. DOI: 10.1063/1.1436306.Peer-Reviewed Original ResearchFull quantum mechanical resultsOne-dimensional potential energy surfaceReal-time path integralsSemiclassical initial value representationHerman-Kluk propagatorQuantum dynamics calculationsTime evolution operatorInverse overlap matrixQuantum mechanical resultsInitial value representationCoherent state representationLong-time dynamicsPotential energy surfaceTwo-dimensional systemsHerman-Kluk semiclassical initial value representationEvolution operatorNonadiabatic dynamicsTime propagatorPath integralEnergy surfaceOverlap matrixQuantitative agreementDynamics calculationsApproximate calculationBasis set
2000
Semiclassical molecular dynamics simulations of intramolecular proton transfer in photoexcited 2-(2′-hydroxyphenyl)–oxazole
Guallar V, Batista V, Miller W. Semiclassical molecular dynamics simulations of intramolecular proton transfer in photoexcited 2-(2′-hydroxyphenyl)–oxazole. The Journal Of Chemical Physics 2000, 113: 9510-9522. DOI: 10.1063/1.1321049.Peer-Reviewed Original ResearchPotential energy surfaceExcited state potential energy surfacesFull-dimensional potential energy surfaceEnergy surfaceFull quantum mechanical calculationsSemiclassical molecular dynamics simulationsState potential energy surfaceProton transferVibrational energy redistributionProton transfer dynamicsQuantum mechanical calculationsSemiclassical initial value representation methodIntramolecular proton transferPlane vibrational modesSemiclassical resultsMolecular dynamics simulationsEnergy redistributionMechanical calculationsQuantum chemistryTransfer dynamicsCIS levelTautomerization reactionVibrational modesIsotopic substitutionDynamics simulations
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
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