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 reactionsReactionDynamicsTheoryParametrizationCouplingSimulating Chemistry on Bosonic Quantum Devices
Dutta R, Cabral D, Lyu N, Vu N, Wang Y, Allen B, Dan X, Cortiñas R, Khazaei P, Schäfer M, Albornoz A, Smart S, Nie S, Devoret M, Mazziotti D, Narang P, Wang C, Whitfield J, Wilson A, Hendrickson H, Lidar D, Pérez-Bernal F, Santos L, Kais S, Geva E, Batista V. Simulating Chemistry on Bosonic Quantum Devices. Journal Of Chemical Theory And Computation 2024, 20: 6426-6441. PMID: 39068594, DOI: 10.1021/acs.jctc.4c00544.Peer-Reviewed Original ResearchQuantum devicesQuantum two-level systemTwo-level systemMolecular vibronic spectraCalculations of electronic structureQuantum simulationBoson operatorsSystem HamiltonianQuantum computationVibronic spectraElectronic structureChemical dynamicsSolution-phaseReview recent progressGas-phaseChemical structureChemical problemsRecent progressCalculationsSimulate chemistryBosonsHamiltonianOscillationsDynamicsDevices
2023
Matsubara dynamics approximation for generalized multi-time correlation functions
Videla P, Batista V. Matsubara dynamics approximation for generalized multi-time correlation functions. The Journal Of Chemical Physics 2023, 158: 184104. PMID: 37154285, DOI: 10.1063/5.0146654.Peer-Reviewed Original ResearchMulti-time correlation functionsSemi-classical approximationCorrelation functionsClassical dynamicsMatsubara dynamicsClassical dynamic approachQuantum Boltzmann distributionPhase-space integralsPoisson bracketsMatsubara modesExact resultsNumerical testsApproximationPhase problemClassical descriptionBoltzmann distributionChemical dynamicsBenchmark theoryPhase systemPotential showDynamicsHarmonic limitsPractical applicationsGood agreementDynamic approach