2021
Iterative Power Algorithm for Global Optimization with Quantics Tensor Trains
Soley M, Bergold P, Batista V. Iterative Power Algorithm for Global Optimization with Quantics Tensor Trains. Journal Of Chemical Theory And Computation 2021, 17: 3280-3291. PMID: 33956426, DOI: 10.1021/acs.jctc.1c00292.Peer-Reviewed Original ResearchGlobal optimizationGlobal minimumTensor-train representationImaginary time propagation methodElectronic structure calculationsGlobal search optimizationPower iteration methodTime propagation methodGlobal search problemPosition expectation valuesCurse of dimensionalityMolecular geometry optimizationStructure calculationsPower algorithmDistribution ρTensor trainOptimization problemIteration methodProbability distributionPotential energy surfaceOptimization algorithmSearch optimizationExpectation valuesDelta functionPrime number
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