Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure

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.

A route to improving RPA excitation energies through its connection to equation-of-motion coupled cluster theory

“…All the methods mentioned are implemented in the development version of software packages ACES II 143,144 and Massively Parallel Quantum Chemistry (MPQC) 145,146 . To test these methods, we did a simple study of singlet excited states of small closed-shell molecules such as water, N 2 , Ne, CH 2 and BH in modified cc-pVDZ basis augmented with diffuse basis functions which were used in an earlier study by Christiansen, Sauer and co-workers 57,74 .…”

GQCP: The Ghent Quantum Chemistry Package

“…As GQCP's focus is to provide useful generalizations, GQCP could serve as an initiative to further improve inter-module communication between the modules in the current electronic structure software ecosystem. 11,13,14,18,20,21,71,72 Due to GQCP's Python bindings, a prototype can typically be developed in a Jupyter Notebook, 73 which allows for a flexible and high-level discussion between developers. Upon careful consideration related to possible generalizations, the actual functionality of the prototype is implemented in the C++ library, accompanied by corresponding Python bindings and relevant unit tests.…”

“…5 Many software libraries are currently targeting modularity, 4,6-13 but with it comes the requirement of interoperability between different modules. In an attempt to overcome this obstacle, there has been a recent focus on providing programmatic communication through APIs (application programming interfaces) that specify instructions and transmit data, 4,11,[13][14][15][16][17][18][19][20][21] and some libraries have adopted support for custom-written plug-ins. 14,18,20,21 Another recent trend is allowing access to lower-level intermediates, which are typically the matrix representations of one-and two-electron integrals.…”

“…In an attempt to overcome this obstacle, there has been a recent focus on providing programmatic communication through APIs (application programming interfaces) that specify instructions and transmit data, 4,11,[13][14][15][16][17][18][19][20][21] and some libraries have adopted support for custom-written plug-ins. 14,18,20,21 Another recent trend is allowing access to lower-level intermediates, which are typically the matrix representations of one-and two-electron integrals. 11,14,18,[20][21][22][23] Even though many general-purpose as well as specific niche software packages exist, there is still room for software that specializes in the rapid prototyping of new proof of principles, especially if it incorporates features that are not yet omnipresent in the current electronic structure software ecosystem.…”

“…14,18,20,21 Another recent trend is allowing access to lower-level intermediates, which are typically the matrix representations of one-and two-electron integrals. 11,14,18,[20][21][22][23] Even though many general-purpose as well as specific niche software packages exist, there is still room for software that specializes in the rapid prototyping of new proof of principles, especially if it incorporates features that are not yet omnipresent in the current electronic structure software ecosystem. Among others, such features are as follows: the possibility to modify the algorithmic structure of quantum chemical solvers without requiring the re-compilation of the whole project, the ability to work with real and complex orbitals, and the flexibility to use restricted, unrestricted or generalized 24,25 orbitals.…”