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https://github.com/ValeevGroup/mpqc

The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
https://github.com/ValeevGroup/mpqc

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The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.

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README 

        
[![Build Status](https://travis-ci.com/ValeevGroup/mpqc4.svg?token=2pDpbi3swi4zsJxpapq7&branch=master)](https://travis-ci.com/ValeevGroup/mpqc4)

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# Synopsis



![MPQC Logo](https://github.com/ValeevGroup/mpqc/wiki/images/mpqc_logo_med.png)



The Massively Parallel Quantum Chemistry (MPQC) platform is a research package for *ab initio* simulation of the electronic structure of molecules and periodic solids.

The current (4th) version of the package, sometimes referred to as __MPQC4__, is a modern reenvisioning of the conceptual design of the original MPQC platform using the massively-parallel tensor framework [TiledArray](https://github.com/ValeevGroup/tiledarray), distributed task-based programming model and runtime [MADWorld](https://github.com/m-a-d-n-e-s-s/madness), and the Gaussian integrals library [Libint](https://github.com/evaleev/libint).



# Developers

MPQC is developed by the [Valeev Group](http://research.valeyev.net) at [Virginia Tech](http://www.vt.edu).



# License



MPQC is freely available under the terms of the GPL v3+ licence. See the the included LICENSE file for details. If you are interested in using MPQC under different licensing terms, please contact us.



# How to Cite



See the CITATION file for the recommended citation.



The development of electronic structure methods in MPQC is partially described in the following publications:

* Cannada A. Lewis , Justus A. Calvin , and Edward F. Valeev, "Clustered Low-Rank Tensor Format: Introduction and Application to Fast Construction of Hartree-Fock Exchange.", *J. Chem. Theor. Comp.*, DOI 10.1021/acs.jctc.6b00884;

* Chong Peng, Justus A. Calvin, Fabijan Pavosevic, Jinmei Zhang, and Edward F. Valeev, "Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework.", *J. Phys. Chem. A*, DOI 10.1021/acs.jpca.6b10150.



# Performance



Excellent strong scaling performance of the electronic structure methods in MPQC is demonstrated below for the coupled-cluster singles and doubles (CCSD) wave function solver. Parallel speed-up of 1 iteration of CCSD solver for uracil trimer in 6-31G* AO basis was measured on ["BlueRidge" cluster](https://secure.hosting.vt.edu/www.arc.vt.edu/computing/blueridge-sandy-bridge/) at Virginia Tech (wall time on 1 16-core node = 1290 sec):



![CCSD:UracilTrimer-speedup](https://github.com/ValeevGroup/tiledarray/wiki/images/uracil-trimer-ccsd-blueridge-speedup.png)



This figure was obtained with the help of an allocation from [Advanced Research Computing](https://secure.hosting.vt.edu/www.arc.vt.edu/) at Virginia Tech.



# Acknowledgements

Development of MPQC and its key components is made possible by past and present contributions from the National Science Foundation (awards CHE-0847295, CHE-0741927, OCI-1047696, CHE-1362655, ACI-1450262, and ACI-1550456), the Alfred P. Sloan Foundation, the Camille and Henry Dreyfus Foundation, the Department of Energy Exascale Computing Project (NWChemEx subproject), and the Department of Energy INCITE Program.