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Observations on variational and projector Monte Carlo methods

Cornell Affiliated Author(s)

Author

C. Umrigar

Abstract

Variational Monte Carlo and various projector Monte Carlo (PMC) methods are presented in a unified manner. Similarities and differences between the methods and choices made in designing the methods are discussed. Both methods where the Monte Carlo walk is performed in a discrete space and methods where it is performed in a continuous space are considered. It is pointed out that the usual prescription for importance sampling may not be advantageous depending on the particular quantum Monte Carlo method used and the observables of interest, so alternate prescriptions are presented. The nature of the sign problem is discussed for various versions of PMC methods. A prescription for an exact PMC method in real space, i.e., a method that does not make a fixed-node or similar approximation and does not have a finite basis error, is presented. This method is likely to be practical for systems with a small number of electrons. Approximate PMC methods that are applicable to larger systems and go beyond the fixed-node approximation are also discussed. © 2015 AIP Publishing LLC.

Date Published

Journal

Journal of Chemical Physics

Volume

143

Issue

16

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84945971661&doi=10.1063%2f1.4933112&partnerID=40&md5=46c4efe0ca323d9d5fe0e66baae05309

DOI

10.1063/1.4933112

Group (Lab)

Cyrus Umrigar Group

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