Training a new generation in the QMC method

Author: 
Laura Wolf

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Petascale supercomputing resources at the Argonne Leadership Computing Facility (ALCF) are remotely supporting the hands-on training activities of a weeklong workshop on quantum Monte Carlo (QMC) techniques now underway at University of Illinois at Urbana-Champaign (UIUC).

QMC experts from four U.S. Department of Energy (DOE) national laboratories and UIUC are running a developer’s conference, called QMC Workshop, focused on using the QMC method in simulations of real materials. The QMC method is one of the most accurate electronic structure methods, providing an important computational tool for doing many-body calculations for a broad range of electronic systems.

Several dozen attendees, mostly students and young researchers whose backgrounds and interests lie in electronic structure theory or quantum chemistry, will learn about recent developments in QMC methods and applications in physics, chemistry, and materials sciences.

The program is also designed to grow the user community for QMCPACK, a high-performance, open-source QMC simulation code for solid-state physics and chemistry. QMCPACK, which was originally developed at UIUC, is now being optimized to take advantage of massively parallel computing architectures that will be going online at several DOE supercomputing centers by 2018. See related story.

Workshop organizers include Paul R. C. Kent and Jaron Krogel, Oak Ridge National Laboratory; David M. Ceperley, UIUC; Anouar Benali, Argonne National Laboratory; Miguel A. Morales, Lawrence Livermore National Laboratory; and Luke Shulenburger, Sandia National Laboratories.

The QMC Workshop runs from June 5-10 and is funded by the U.S. Department of Energy’s Office of Basic Energy Sciences.