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Full-Text Articles in Physics
Bohmian Dynamics On Subspaces Using Linearized Quantum Force, V. A. Rassolov, Sophya V. Garashchuk
Bohmian Dynamics On Subspaces Using Linearized Quantum Force, V. A. Rassolov, Sophya V. Garashchuk
Faculty Publications
In the de Broglie–Bohm formulation of quantum mechanics the time-dependent Schrödinger equation is solved in terms of quantum trajectories evolving under the influence of quantum and classical potentials. For a practical implementation that scales favorably with system size and is accurate for semiclassical systems, we use approximate quantum potentials. Recently, we have shown that optimization of the nonclassical component of the momentum operator in terms of fitting functions leads to the energy-conserving approximate quantum potential. In particular, linear fitting functions give the exact time evolution of a Gaussian wave packet in a locally quadratic potential and can describe the dominant …
Geminal Model Chemistry Ii. Perturbative Corrections, V. A. Rassolov, F. Xu, Sophya V. Garashchuk
Geminal Model Chemistry Ii. Perturbative Corrections, V. A. Rassolov, F. Xu, Sophya V. Garashchuk
Faculty Publications
We introduce and investigate a chemical model based on perturbative corrections to the product of singlet-type strongly orthogonal geminals wave function. Two specific points are addressed (i) Overall chemical accuracy of such a model with perturbative corrections at a leading order; (ii) Quality of strong orthogonality approximation of geminals in diverse chemical systems. We use the Epstein–Nesbet form of perturbation theory and show that its known shortcomings disappear when it is used with the reference Hamiltonian based on strongly orthogonal geminals. Application of this model to various chemical systems reveals that strongly orthogonal geminals are well suited for chemical models, …