U.S. DoE Developing Quantum Monte Carlo Methods Software – QMCPACK

ECP Project Enabling Highly Accurate Computer Simulations of Complex Materials

Excerpts and salient points ~

+  An effort within the US Department of Energy’s Exascale Computing Project (ECP) is developing a QMC (quantum Monte-Carlo) methods software named QMCPACK to find, predict, and control materials and properties at the quantum level. The ultimate aim is to achieve an unprecedented and systematically improvable accuracy by leveraging the memory and power capabilities of the forthcoming exascale computing systems.

“We would like to be able to tell our colleagues in experimentation that we have confidence that a certain short list of materials is going to have all the properties that we think they will,” said Paul Kent of Oak Ridge National Laboratory and principal investigator of QMCPACK. “Many ways of cross-checking calculations with experimental data exist today, but we’d like to go further and make predictions where there aren’t experiments yet, such as a new material or where taking a measurement is difficult—for example, in conditions of high pressure or under an intense magnetic field.”

+  One of the primary objectives of the QMCPACK project is to reduce errors in calculations so that predictions concerning complex materials can be made with greater assurance.

+  The methods the QMCPACK team is developing are fully atomistic and material specific. This refers to having the capability to address all of the atoms in the material—whether it be silver, carbon, cerium, or oxygen, for example—compared with more simplified lattice model calculations where the full details of the atoms are not included.

Source:  HPC wire.  Scott Gibson,  ECP Project Enabling Highly Accurate Computer Simulations of Complex Materials…

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