Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure
Chong Peng, Cannada A. Lewis, Xiao Wang, Marjory C. Clement, Karl Pierce, Varun Rishi, Fabijan Pavošević, Samuel Slattery, Jinmei Zhang, Nakul Teke, Ashutosh Kumar, Conner Masteran, Andrey Asadchev, Justus A. Calvin, Edward F. Valeev
Abstract
The Massively Parallel Quantum Chemistry (MPQC) program is a 30-year-old project that enables facile development of electronic structure methods for molecules for efficient deployment to massively parallel computing architectures. Here, we describe the historical evolution of MPQC's design into its latest (fourth) version, the capabilities and modular architecture of today's MPQC, and how MPQC facilitates rapid composition of new methods as well as its state-of-the-art performance on a variety of commodity and high-end distributed-memory computer platforms.