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
2005
A Self-Consistent Space-Domain Decomposition Method for QM/MM Computations of Protein Electrostatic Potentials
Gascon J, Leung S, Batista E, Batista V. A Self-Consistent Space-Domain Decomposition Method for QM/MM Computations of Protein Electrostatic Potentials. Journal Of Chemical Theory And Computation 2005, 2: 175-186. PMID: 26626392, DOI: 10.1021/ct050218h.Peer-Reviewed Original ResearchProtein electrostatic potentialElectrostatic potentialElectrostatic potential atomic chargesPolarization effectsCorresponding electrostatic potentialFull QM calculationsMutual polarization effectsMM force fieldsPoint charge modelQM calculationsQuantitative agreementAtomic chargesForce fieldMolecular domainsProtein environmentProtein-protein electrostatic interactions
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