Concepedia

Zori 1.0: A parallel quantum Monte Carlo electronic structure package

Alán Aspuru‐Guzik, Romelia Salomón–Ferrer, Brian Austin, Raul Perusquía–Flores, Mary A. Griffin, Ricardo Oliva, David Skinner, Dominik Domin, William A. Lester

Journal of Computational Chemistry · 2005 · 26 citations · 38 references

DOIFull text

Open access

Abstract

The Zori 1.0 package for electronic structure computations is described. Zori performs variational and diffusion Monte Carlo computations as well as correlated wave function optimization. This article presents an overview of the implemented methods and code capabilities.

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