Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Программное обеспечение на передовом уровне квантовой химии: обзор разработок в пакете Q-Chem 5
2021-08-23
SCID: 54.1/7vbvqgzt
Discuss with AI
Q-Chem 5algebraic diagrammatic construction (ADC)core-level spectroscopycoupled-cluster methodsexchange-correlation functionals
Figures from the paper
Abstract (AI)
This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware" model and an increasingly modular design.
Key Findings
1
High-performance capabilities were added, including multithreaded parallelism and support for graphics processing unit (GPU) calculations.
2
Q-Chem 5 implements specialized tools for core-level spectroscopy, modeling metastable resonances, computing vibronic spectra, and the nuclear-electronic orbital method.
3
Q-Chem 5 introduces technical advances across exchange-correlation functionals and a comprehensive suite of correlated many-body methods.
4
Several different energy decomposition analysis techniques are provided to analyze interaction energies and electronic structure.
5
The package includes novel variants of coupled-cluster and configuration-interaction approaches, plus methods based on algebraic diagrammatic construction and variational reduced density-matrix techniques.
Research Object
Q-Chem 5 quantum chemistry software package
Research Subject
Technical advances and implemented computational methods and capabilities in Q-Chem 5, including exchange–correlation functionals, correlated many-body methods (coupled-cluster, configuration-interaction, ADC, variational RDM), core-level and vibronic spectroscopy tools, metastable resonance descriptions, nuclear–electronic orbital method, energy decomposition analyses, and high-performance (multithreading, GPU) support
Publication Details
Publication Date
2021-08-23
Journal
Publisher
ISSN
Cited by
1414
Open access PDF
Access Type
Author Information
Download PDF
Subscribe to digest
References available in scid.ai3
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density1988
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu2010
Density functional theory is straying from the path toward the exact functional2017