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101 lines
5.6 KiB
YAML
101 lines
5.6 KiB
YAML
# YAML 1.2
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# Metadata for citation of this software according to the CFF format (https://citation-file-format.github.io/)
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cff-version: 1.0.3
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message: "If you use this software, please cite it using these metadata."
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title: Quantum Package
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doi: 10.1021/acs.jctc.9b00176
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authors:
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- given-names: Yann
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family-names: Garniron
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affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
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- given-names: Thomas
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family-names: Applencourt
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affiliation: Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
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- given-names: Kevin
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family-names: Gasperich
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affiliation: Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States
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- given-names: Anouar
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family-names: Benali
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affiliation: Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
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- given-names: Anthony
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family-names: Ferté
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affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
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- given-names: Julien
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family-names: Paquier
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affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
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- given-names: Barthélémy
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family-names: Pradines
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affiliation: Institut des Sciences du Calcul et des Données, Sorbonne Université, F-75005 Paris, France
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- given-names: Roland
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family-names: Assaraf
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affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
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- given-names: Peter
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family-names: Reinhardt
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affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
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- given-names: Julien
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family-names: Toulouse
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affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
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- given-names: Pierrette
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family-names: Barbaresco
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affiliation: CALMIP, Université de Toulouse, CNRS, INPT, INSA, UPS, UMS 3667, Toulouse, France
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- given-names: Nicolas
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family-names: Renon
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affiliation: CALMIP, Université de Toulouse, CNRS, INPT, INSA, UPS, UMS 3667, Toulouse, France
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- given-names: Grégoire
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family-names: David
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affiliation: Aix-Marseille Univ, CNRS, ICR, Marseille, France
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- given-names: Jean-Paul
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family-names: Malrieu
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affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
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- given-names: Mickaël
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family-names: Véril
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affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
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- given-names: Michel
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family-names: Caffarel
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affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
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- given-names: Pierre-François
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family-names: Loos
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affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
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- given-names: Emmanuel
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family-names: Giner
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affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
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- given-names: Anthony
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family-names: Scemama
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affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
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abstract: "Quantum chemistry is a discipline which relies heavily on very
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expensive numerical computations. The scaling of correlated wave function
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methods lies, in their standard implementation, between O(N^5) and O(exp(N)),
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where N is proportional to the system size. Therefore, performing accurate
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calculations on chemically meaningful systems requires (i) approximations that
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can lower the computational scaling and (ii) efficient implementations that
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take advantage of modern massively parallel architectures. Quantum Package is
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an open-source programming environment for quantum chemistry specially designed
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for wave function methods. Its main goal is the development of
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determinant-driven selected configuration interaction (sCI) methods and
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multireference second-order perturbation theory (PT2). The determinant-driven
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framework allows the programmer to include any arbitrary set of determinants in
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the reference space, hence providing greater methodological freedom. The sCI
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method implemented in Quantum Package is based on the CIPSI (Configuration
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Interaction using a Perturbative Selection made Iteratively) algorithm which
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complements the variational sCI energy with a PT2 correction. Additional
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external plugins have been recently added to perform calculations with
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multireference coupled cluster theory and range-separated density-functional
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theory. All the programs are developed with the IRPF90 code generator, which
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simplifies collaborative work and the development of new features. Quantum
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Package strives to allow easy implementation and experimentation of new
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methods, while making parallel computation as simple and efficient as possible
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on modern supercomputer architectures. Currently, the code enables, routinely,
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to realize runs on roughly 2 000 CPU cores, with tens of millions of
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determinants in the reference space. Moreover, we have been able to push up to
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12 288 cores in order to test its parallel efficiency. In the present
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manuscript, we also introduce some key new developments: (i) a renormalized
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second-order perturbative correction for efficient extrapolation to the full CI
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limit and (ii) a stochastic version of the CIPSI selection performed
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simultaneously to the PT2 calculation at no extra cost."
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version: '2.0'
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url: https://quantumpackage.github.io/qp2/
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date-released: 2019-05-13
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repository-code: https://github.com/QuantumPackage/qp2
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keywords: [ "computational chemistry", "configuration interaction", "cipsi", "perturbation theory" ]
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license: AGPL-3.0-or-later
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