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Quantum Monte Carlo approach to the full configuration interaction problem

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If you have a question about this talk, please contact Dr G Moller.

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.

This talk is part of the Theory of Condensed Matter series.

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