Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Garniron, Yann; Applencourt, Thomas; Gasperich, Kevin; Benali, Anouar; Ferté, Anthony; Paquier, Julien; Pradines, Barthélémy; Assaraf, Roland; Reinhardt, Peter; Toulouse, Julien; Barbaresco, Pierrette; Renon, Nicolas; David, Grégoire; Malrieu, Jean-Paul; Véril, Mickaël; Caffarel, Michel; Loos, Pierre-François; Giner, Emmanuel; Scemama, Anthony

doi:10.1021/acs.jctc.9b00176

Title: Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Journal Article · 12 May 2019 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.9b00176 · OSTI ID:1530067

Garniron, Yann ^[1]; Applencourt, Thomas ^[2];

^[3];

^[2]; Ferté, Anthony ^[4]; Paquier, Julien ^[4]; Pradines, Barthélémy ^[5]; Assaraf, Roland ^[4];

^[4]; Toulouse, Julien ^[4]; Barbaresco, Pierrette ^[6]; Renon, Nicolas ^[6]; David, Grégoire ^[7];

^[1]; Véril, Mickaël ^[1]; Caffarel, Michel ^[1];

^[1];

^[4]; Scemama, Anthony ^[1]

Univ. of Toulouse (France). Lab. of Physical Chemistry
Argonne National Lab. (ANL), Lemont, IL (United States)
Argonne National Lab. (ANL), Lemont, IL (United States); Univ. of Pittsburgh, PA (United States)
Sorbonne Univ., Paris (France). Lab. of Theoretical Physics and Chemistry
Sorbonne Univ., Paris (France). Lab. of Theoretical Physics and Chemistry; Sorbonne Univ., Paris (France). Inst. for Computing and Data Science (ISCD)
Univ. of Toulouse (France). Calculation in Midi-Pyrénées (CALMIP)
Aix-Marseille Univ., and CNRS, Marseille (France)

Quantum chemistry is a discipline which relies heavily on very expensive numerical computations. The scaling of correlated wave function methods lies, in their standard implementation, between $$\mathcal{O}$$(N⁵) and $$\mathcal{O}$$(c^N), where N is proportional to the system size. Thus, performing accurate calculations on chemically meaningful systems requires (i) approximations that can lower the computational scaling and (ii) efficient implementations that take advantage of modern massively parallel architectures. Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multireference second-order perturbation theory (PT2). The determinant-driven framework allows the programmer to include any arbitrary set of determinants in the reference space, hence providing greater methodological freedom. The sCI method implemented in Quantum Package is based on the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm which complements the variational sCI energy with a PT2 correction. Additional external plugins have been recently added to perform calculations with multireference coupled cluster theory and range-separated density-functional theory. All the programs are developed with the IRPF90 code generator, which simplifies collaborative work and the development of new features. Quantum Package strives to allow easy implementation and experimentation of new methods, while making parallel computation as simple and efficient as possible on modern supercomputer architectures. Currently, the code enables, routinely, to realize runs on roughly 2 000 CPU cores, with tens of millions of determinants in the reference space. Furthermore, we have been able to push up to 12 288 cores in order to test its parallel efficiency. In the present manuscript, we also present some key new developments: (i) a renormalized second-order perturbative correction for efficient extrapolation to the full CI limit and (ii) a stochastic version of the CIPSI selection performed simultaneously to the PT2 calculation at no extra cost.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1530067

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 6 Vol. 15; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries Dash, Monika; Feldt, Jonas; Moroni, Saverio Journal of Chemical Theory and Computation, Vol. 15, Issue 9 https://doi.org/10.1021/acs.jctc.9b00476	journal	July 2019
Machine Learning Configuration Interaction for ab Initio Potential Energy Curves Coe, Jeremy P. Journal of Chemical Theory and Computation, Vol. 15, Issue 11 https://doi.org/10.1021/acs.jctc.9b00828	journal	October 2019
Density-Based Basis-Set Incompleteness Correction for GW Methods Loos, Pierre-François; Pradines, Barthélémy; Scemama, Anthony Journal of Chemical Theory and Computation, Vol. 16, Issue 2 https://doi.org/10.1021/acs.jctc.9b01067	journal	December 2019
The Quest For Highly Accurate Excitation Energies: A Computational Perspective Loos, Pierre-François; Scemama, Anthony; Jacquemin, Denis arXiv https://doi.org/10.48550/arxiv.2001.00416	text	January 2020
adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods Herbst, Michael F.; Scheurer, Maximilian; Fransson, Thomas WIREs Computational Molecular Science https://doi.org/10.1002/wcms.1462	journal	January 2020
Singlet–triplet gaps in diradicals obtained with diffusion quantum Monte Carlo using a Slater–Jastrow trial wavefunction with a minimum number of determinants Zhou, Xiaojun; Wang, Fan Physical Chemistry Chemical Physics, Vol. 21, Issue 36 https://doi.org/10.1039/c9cp03045j	journal	January 2019
Stochastic perturbation theory in a limited configuration space Ladóczki, Bence; Ten-no, Seiichiro L. The Journal of Chemical Physics, Vol. 151, Issue 11 https://doi.org/10.1063/1.5109820	journal	September 2019
Evaluating two-electron-repulsion integrals over arbitrary orbitals using zero variance Monte Carlo: Application to full configuration interaction calculations with Slater-type orbitals Caffarel, Michel The Journal of Chemical Physics, Vol. 151, Issue 6 https://doi.org/10.1063/1.5114703	journal	August 2019
Chemically accurate excitation energies with small basis sets Giner, Emmanuel; Scemama, Anthony; Toulouse, Julien The Journal of Chemical Physics, Vol. 151, Issue 14 https://doi.org/10.1063/1.5122976	journal	October 2019
A systematic construction of configuration interaction wavefunctions in the complete CI space Prentice, Andrew W.; Coe, Jeremy P.; Paterson, Martin J. The Journal of Chemical Physics, Vol. 151, Issue 16 https://doi.org/10.1063/1.5123129	journal	October 2019
Capturing static and dynamic correlation with ΔNO-MP2 and ΔNO-CCSD Hollett, Joshua W.; Loos, Pierre-François The Journal of Chemical Physics, Vol. 152, Issue 1 https://doi.org/10.1063/1.5140669	journal	January 2020
Evaluating two-electron-repulsion integrals over arbitrary orbitals using Zero Variance Monte Carlo: Application to Full Configuration Interaction calculations with Slater-type orbitals Caffarel, Michel arXiv https://doi.org/10.48550/arxiv.1906.04515	text	January 2019

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