Quantum Monte Carlo for electronic structure

Abstract

It is anticipated that quantum Monte Carlo methods will experience a tremendous growth in usage with the need for high accuracy in the determination of the electronic structure of atoms, molecules, and solids in increasingly more complicated systems. Complexity arising in biological systems, nanosystems in a variety of geometries, and a range of chemical composition will dictate the use of these methods because they provide the capability of rapid adaptation to large multiprocessor computing environments. © 2010 Springer Science+Business Media B.V.