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 reactionsReactionDynamicsTheoryParametrizationCouplingSubspace-Search Quantum Imaginary Time Evolution for Excited State Computations
Cianci C, Santos L, Batista V. Subspace-Search Quantum Imaginary Time Evolution for Excited State Computations. Journal Of Chemical Theory And Computation 2024, 20: 8940-8947. PMID: 39352769, DOI: 10.1021/acs.jctc.4c00915.Peer-Reviewed Original ResearchNoisy intermediate-scale quantumQuantum imaginary time evolutionImaginary time evolutionExcited statesQuantum (NISQStudy of excited statesComputation of excited statesLow-lying excited statesTime evolutionVariational quantum imaginary time evolutionCalculation of low-lying excited statesExcited state computationsQuantum systemsSmall molecular systemsVariational quantumLiH moleculeQuantum devicesGround stateQuantum computationQuantumMolecular systemsState algorithmState computationsLocal minimaVariational algorithmSimulating 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