2014
Steered Quantum Dynamics for Energy Minimization
Soley M, Markmann A, Batista V. Steered Quantum Dynamics for Energy Minimization. The Journal Of Physical Chemistry B 2014, 119: 715-727. PMID: 25122515, DOI: 10.1021/jp5046723.Peer-Reviewed Original ResearchOptimal control algorithmDiffeomorphic modulationTime-dependent massNonlinear optimizationQuantum dynamicsIterative schemeEnergy minimizationEffective HamiltonianGlobal minimumControl algorithmLocal minimaAnnealing methodologyMinimizationExtended setAlgorithmDynamicsHamiltonianObservable responseOptimizationDipole momentMinimumScheme
1999
Femtosecond photoelectron spectroscopy of the I2− anion: A semiclassical molecular dynamics simulation method
Batista V, Zanni M, Greenblatt B, Neumark D, Miller W. Femtosecond photoelectron spectroscopy of the I2− anion: A semiclassical molecular dynamics simulation method. The Journal Of Chemical Physics 1999, 110: 3736-3747. DOI: 10.1063/1.478263.Peer-Reviewed Original ResearchFemtosecond pump-probe photoelectron spectroscopySemiclassical molecular dynamics simulation methodPump-probe photoelectron spectroscopyFull quantum mechanical simulationsState photodissociation dynamicsElectronic transition dipole momentsPhotoelectron spectroscopyFemtosecond photoelectron spectroscopyQuantum mechanical simulationsNew semiclassical methodDelay time ΔtSemiclassical initial value representation methodTransition dipole momentsKinetic energy εPhotodissociation dynamicsPhotodetachment spectrumSemiclassical methodComputed spectraPulse fieldEnergy εCondon approximationDipole momentMechanical simulationsExcellent agreementMolecular dynamics simulation method