This talk will highlight recent work in our group in which we use Diffusion Monte Carlo approaches to study molecular vibrations of several fluxional systems. The molecular systems that will be the focus of the talk will be CH5+ and ion-water complexes. For these studies, we focus on two approaches. The first involves a fixed-node treatment of r...
Creator:
McCoy, Anne B. (The Ohio State University)
Created:
2009-01-12
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
Joint work with Bastiaan J. Braams and Yimin Wang (Department of Chemistry and Cherry L. Emerson Center for Scientific Computation,Emory University, Atlanta, GA 30322).The currently exists a variety of methods to representpotential energy surfaces for high dimensional systems, andthese will be reviewed after a short, selective, historicalintrodu...
Creator:
Bowman, Joel M. (Emory University)
Created:
2009-01-12
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
The time-dependent Schrödinger equation plays an essential role to understand non-relativistic atomic and molecular processes.This is a linear partial differential equation with a very particular structure. A good model for a problem is usually given by a Hamiltonian operator, which suffices todescribe the evolution of the system (for given init...
Creator:
Blanes, Sergio (Polytechnical University of Valencia)
Created:
2009-01-12
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
This talk will discuss recent developments in one-electron model Hamiltonians for the hydrated electron, and their application to both anionic water clusters and bulk aqueous electrons. Our group has recently developed a new hydrated-electron model that combines the polarizable AMOEBA water model with a 'static exchange' treatment of the electro...
Creator:
Herbert, John M. (The Ohio State University)
Created:
2009-01-12
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
Ever since the advent of Quantum Mechanics, there has been a quest for a trajectory based formulation of quantum theory that is exact. In the 1950's, David Bohm, building on earlier work of Madelung and de Broglie, developed an exact formulation of quantum mechanics in which trajectories evolve in the presence of the usual Newtonian force plus a...
Creator:
Tannor, David J. (Weizmann Institute of Science)
Created:
2009-01-12
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
A highly accurate and efficient method for molecular globalpotential energy surface (PES) construction and fitting isdemonstrated. An interpolating moving least-squares (IMLS)method using low-density ab initio potential, gradient, orHessian values to compute PES parameters is shown to lead to anaccurate and efficient PES representation. The meth...
Creator:
Thompson, Donald L. (University of Missouri)
Created:
2009-01-12
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
We have recently shown how path integral simulations can bestreamlined by decomposing the potential into a sum of rapidlyvarying short-range and slowly varying long-range contributions.In this talk, I will describe an efficient way to perform thisdecomposition for systems with electrostatic interactions, andillustrate the method with an applicat...
Creator:
Manolopoulos, David E. (University of Oxford)
Created:
2009-01-12
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
