Dynamical Effects on Nuclear Magnetic Resonance Properties via Quantum Molecular Dynamics and Relativistic Density Functional Theory
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Ab initio molecular dynamics is used to construct simulations of atoms andmolecules that more closely resemble experimental conditions. In conjunctionwith relativistic density functional theory calculations and statisticalsampling methods, accurate structural and spectroscopic parameters areobtained from simulations. Cluster snapshots are extracted from the dynamicaltrajectory using an open source software developed as part of this work. Nuclearmagnetic resonance parameters are calculated from these snapshots. Statisticalmodeling techniques are used to correlate structure -- property relationships.In particular, systems containing heavy elements such as Tl, Pt, and U areconsidered. These systems provide a challenge for both relativistic densityfunctional theory approximations as well as due to their complex interactions(in the condensed phase) with their environment (which is explicitly consideredthroughout dynamics). An open source software is developed to aid in processingand cluster generation. A novel set of pseudopotentials based on the projectoraugmented wave method, are introduced for a common, open source, computationalchemistry software.