2024
A Roadmap for Simulating Chemical Dynamics on a Parametrically Driven Bosonic Quantum Device
Cabral D, Khazaei P, Allen B, Videla P, Schäfer M, Cortiñas R, de Albornoz A, Chávez-Carlos J, Santos L, Geva E, Batista V. A Roadmap for Simulating Chemical Dynamics on a Parametrically Driven Bosonic Quantum Device. The Journal Of Physical Chemistry Letters 2024, 15: 12042-12050. PMID: 39589318, DOI: 10.1021/acs.jpclett.4c02864.Peer-Reviewed Original ResearchZero-point energy motionTransition-state theoryQuantum devicesQuantum effectsThermal bathCoupling strengthReaction dynamicsDegrees of freedomReactive fluxChemical dynamicsHydrogen-bonded dimersProton-transfer reactionsFree energy profilesFree energy barrierDNA base pairsReaction coordinateRate theoryEnergy barrierEnergy profilesChemical reactionsReactionDynamicsTheoryParametrizationCoupling
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
2012
Large-scale molecular dynamics simulations of dense plasmas: The Cimarron Project
Graziani F, Batista V, Benedict L, Castor J, Chen H, Chen S, Fichtl C, Glosli J, Grabowski P, Graf A, Hau-Riege S, Hazi A, Khairallah S, Krauss L, Langdon A, London R, Markmann A, Murillo M, Richards D, Scott H, Shepherd R, Stanton L, Streitz F, Surh M, Weisheit J, Whitley H. Large-scale molecular dynamics simulations of dense plasmas: The Cimarron Project. High Energy Density Physics 2012, 8: 105-131. DOI: 10.1016/j.hedp.2011.06.010.Peer-Reviewed Original ResearchDense plasmaNon-Maxwellian particle distributionsInertial confinement fusion experimentsQuantum statistical potentialsNew experimental effortsLawrence Livermore National LaboratoryLivermore National LaboratoryFusion plasmasElectron trajectoriesQuantum effectsStellar interiorsParallel molecular dynamics codePlasma conditionsDynamical timescaleSignificant electromagnetic fieldQuantum eventsFusion experimentsMolecular dynamics codeDynamical methodsElectromagnetic fieldNational LaboratoryEffective interactionStatistical potentialsNuclear processesExperimental efforts