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arXiv:1810.01679 · Computer Physics Communications

ComDMFT: A massively parallel computer package for the electronic structure of correlated-electron systems

Sangkook Choi, P. Sémon, Byungkyun Kang, Andrey L. Kutepov, Gabriel Kotliar

Published Jul 15, 2019• 48 citations
arXivHTMLPDF
DOI
10.1016/j.cpc.2019.07.003

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ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field theories. In version 2.0, we implemented fully-diagrammatic GW+EDMFT from first-principles. In this approach, correlated electrons are treated within full GW+EDMFT and the rest are treated within full-GW, seamlessly. This implementation enables the electronic structure calculation of quantum materials with weak, intermediate, and strong electron correlation without prior knowledge of the degree of electron correlation.
Abstract : Variational two-electron reduced-density-matrix (2-RDM) methods provide a reference independent description of the electronic structure ofmany-electron systems; these methods also naturally capture multireference correlation effects. However, existing implementations of thevariational 2-RDM (v-2RDM) method exhibit a time-to-solution that is often prohibitively large for the general description of largemolecules or materials. It is the goal of this STTR to develop an efficient, parallel, and commercializable 2-RDM-based electronic structure software suite. In Phase I of this STTR, we have: (i) developed a prototype commercializable software product to perform electronicstructure computations using the variational 2-RDM method, (ii) developed two semidefinite programming solvers and identified which ismore likely to be of use for solving the variational 2-RDM problem for general systems, (iii) interfaced this solver with the libraries of theQ-Chem electronic structure package, (iv) implemented algorithms that use either loop-based or libtensor-based tensor manipulation andidentified the libtensor algorithm as the more promising for massively parallel variational 2-RDM computations, (v) developed a pilotdistributed-memory parallel version of the solver through an interface between libtensor and the Cyclops Tensor Framework (CTF), (vi)enabled the automatic detection and use of graphics processing units (GPUs) for certain portions of the algorithm, and (vii) extended someof our algorithms for the description of open-shell systems and to include partial three-particle N-representability conditions.