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dc.contributor.authorIouchtchenko, Dmitri 18:49:28 (GMT) 18:49:28 (GMT)
dc.description.abstractThis thesis describes several novel approaches in quantum molecular dynamics for obtaining properties of molecular systems in different regimes. We investigate ground state properties of chains of linear rotors with dipole–dipole interactions via the density matrix renormalization group (DMRG), by deriving the appropriate form of the interaction operator and implementing it in ITensor. This provides us with further evidence of a quantum phase transition in this system. We also improve the sampling of Gaussian mixture distributions for finite temperature path integral Monte Carlo (PIMC) of vibronic Hamiltonians. To do this, we replace random sampling by quasi-random sampling, and improve sampling distributions by optimizing their parameters. Finally, we introduce estimators and integrators for constrained free energy simulations in path integral molecular dynamics (PIMD). This method is applied to the study of a water dimer, for which we obtain a quantum potential of mean force.en
dc.publisherUniversity of Waterlooen
dc.subjectquantum molecular dynamicsen
dc.subjectlinear rotoren
dc.subjectdensity matrix renormalization groupen
dc.subjectGaussian mixture distributionen
dc.subjectpath integral Monte Carloen
dc.subjectparameter optimizationen
dc.subjectpath integral molecular dynamicsen
dc.subjectholonomic constrainten
dc.subjectfree energyen
dc.subjectpotential of mean forceen
dc.subjectwater dimeren
dc.titleAlgorithms for quantum molecular dynamics: from matrix product states to path integralsen
dc.typeDoctoral Thesisen
dc.pendingfalse (Quantum Information)en of Waterlooen
uws-etd.degreeDoctor of Philosophyen
uws.contributor.advisorRoy, Pierre-Nicholas
uws.contributor.affiliation1Faculty of Scienceen

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