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
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 potentialsParticlesPseudopotentialsCollisionsDynamicsSimulations
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