diff --git a/CITATION.cff b/CITATION.cff index 9cd186d2..a391b8fa 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -1,32 +1,100 @@ # YAML 1.2 # Metadata for citation of this software according to the CFF format (https://citation-file-format.github.io/) cff-version: 1.0.3 -message: If you use this software, please cite it using these metadata. +message: "If you use this software, please cite it using these metadata." title: Quantum Package -doi: 10.5281/zenodo.825872 +doi: 10.1021/acs.jctc.9b00176 authors: -- given-names: Anthony - family-names: Scemama - affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS - given-names: Yann family-names: Garniron - affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS -- given-names: Michel - family-names: Caffarel - affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS + affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France - given-names: Thomas family-names: Applencourt - affiliation: Argonne National Lab + affiliation: Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States - given-names: Kevin family-names: Gasperich - affiliation: Argonne National Lab + affiliation: Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States - given-names: Anouar family-names: Benali - affiliation: Argonne National Lab + affiliation: Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States +- given-names: Anthony + family-names: Ferté + affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France +- given-names: Julien + family-names: Paquier + affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France +- given-names: Barthélémy + family-names: Pradines + affiliation: Institut des Sciences du Calcul et des Données, Sorbonne Université, F-75005 Paris, France +- given-names: Roland + family-names: Assaraf + affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France +- given-names: Peter + family-names: Reinhardt + affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France +- given-names: Julien + family-names: Toulouse + affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France +- given-names: Pierrette + family-names: Barbaresco + affiliation: CALMIP, Université de Toulouse, CNRS, INPT, INSA, UPS, UMS 3667, Toulouse, France +- given-names: Nicolas + family-names: Renon + affiliation: CALMIP, Université de Toulouse, CNRS, INPT, INSA, UPS, UMS 3667, Toulouse, France +- given-names: Grégoire + family-names: David + affiliation: Aix-Marseille Univ, CNRS, ICR, Marseille, France +- given-names: Jean-Paul + family-names: Malrieu + affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France +- given-names: Mickaël + family-names: Véril + affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France +- given-names: Michel + family-names: Caffarel + affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France +- given-names: Pierre-François + family-names: Loos + affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France - given-names: Emmanuel family-names: Giner - affiliation: Laboratoire de Chimie Theorique / CNRS + affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France +- given-names: Anthony + family-names: Scemama + affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France +abstract: "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 O(N^5) and O(exp(N)), +where N is proportional to the system size. Therefore, 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. Moreover, we have been able to push up to +12 288 cores in order to test its parallel efficiency. In the present +manuscript, we also introduce 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." version: '2.0' -date-released: 2019-02-11 +url: https://quantumpackage.github.io/qp2/ +date-released: 2019-05-13 repository-code: https://github.com/QuantumPackage/qp2 +keywords: [ "computational chemistry", "configuration interaction", "cipsi", "perturbation theory" ] license: AGPL-3.0-or-later diff --git a/README.md b/README.md index 4f6d165c..3e85b4cc 100644 --- a/README.md +++ b/README.md @@ -1,9 +1,9 @@ # Quantum Package 2.0 -*Quantum package 2.0: an open-source determinant-driven suite of programs*\ +[*Quantum package 2.0: an open-source determinant-driven suite of programs*](https://pubs.acs.org/doi/10.1021/acs.jctc.9b00176)\ Y. Garniron, K. Gasperich, T. Applencourt, A. Benali, A. Ferté, J. Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P. Barbaresco, N. Renon, G. David, J. P. Malrieu, M. Véril, M. Caffarel, P. F. Loos, E. Giner and A. Scemama\ -https://pubs.acs.org/doi/10.1021/acs.jctc.9b00176\ +J. Chem. Theory Comput. (2019)\ https://arxiv.org/abs/1902.08154