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Thursday 03 February 2011, 14:15-15:15
Quantum Monte Carlo approach to the full configuration interaction problem
- đ¤ Speaker: Ali Alavi, University of Cambridge
- đ Date & Time: Thursday 03 February 2011, 14:15 - 15:15
- đ Venue: TCM Seminar Room, Cavendish Laboratory
Abstract
We have recently developed a quantum Monte Carlo approach to the full configuration interaction problem of quantum chemistry, and more generally, of many-electron theory. The method works by propagating a population of walkers (of positive and negative sign) in determinant space, according to a simple set of rules that are derived from considerations of the imaginary-time Schrodinger equation. A key aspect of the method is that it does not make the fixed-node (or similar) approximations, that has plagued other Fermion Monte Carlo methods (such as diffusion quantum Monte Carlo), and yields systematically improvable ground-state energies.
I will describe the method, and some applications to atomic and molecular systems, as well as the 3D electron gas.
Series This talk is part of the Theory of Condensed Matter series.
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