mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-25 04:53:32 +01:00
101 lines
5.6 KiB
YAML
101 lines
5.6 KiB
YAML
# 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."
|
|
title: Quantum Package
|
|
doi: 10.1021/acs.jctc.9b00176
|
|
authors:
|
|
- given-names: Yann
|
|
family-names: Garniron
|
|
affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
|
|
- given-names: Thomas
|
|
family-names: Applencourt
|
|
affiliation: Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
|
|
- given-names: Kevin
|
|
family-names: Gasperich
|
|
affiliation: Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States
|
|
- given-names: Anouar
|
|
family-names: Benali
|
|
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 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'
|
|
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
|