Shifted Contour Auxiliary Field Monte Carlo
Roi Baer
Haim Weizmann Institute of Chemistry and Lise Meitner Center for
Quantum Chemistry, the Hebrew University of Jerusalem, Jerusalem 91904
Israel.
Daniel Neuhauser
Department of Chemistry and Biochemistry, University of California,
Los Angeles CA 90095 USA.
Abstract:
Shifted contour (SC) auxiliary field Monte Carlo (AFMC) for electronic
structure is described in considerable detail. Several applications
demonstrate the high accuracy achievable in molecular electronic
structure, including excited states, using the techniques of correlated
sampling and variational AFMC. SC-AFMC is also applicable to large Hubbard
lattices of strongly correlated electrons. Applications are shown, up to
lattices of size 16´16
with 202 electrons. Finally, we present a method for exact coarse graining
of the AFMC integrand.
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