Journal article
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
California State University Chico1
Case Western Reserve University2
University of North Carolina at Chapel Hill3
Institute of Nanotechnology4
University of Toronto5
Max Planck Institute for Solid State Research6
TU Kaiserslautern7
Tata Institute of Fundamental Research8
Department of Chemistry, Technical University of Denmark9
Dassault Systèmes Deutschland GmbH10
Ruhr University Bochum11
Karpov Institute of Physical Chemistry12
Institut für Analytische Chemie13
TURBOMOLE GmbH14
Max‐Planck‐Institut für Kohlenforschung15
Forschungszentrum Jülich GmbH16
...and 6 moreTURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters.
TURBOMOLE specializes in electronic structure methods with outstanding accuracy-cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe-Salpeter methods, second-order Møller-Plesset theory, and explicitly correlated coupled-cluster methods.
TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods.
This review focuses on recent additions to TURBOMOLE's functionality, including excited-state methods, RPA and Green's function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed.
Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE's current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE's development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.
Language: | English |
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Publisher: | AIP Publishing LLC |
Year: | 2020 |
Pages: | 184107 |
ISSN: | 10897690 and 00219606 |
Types: | Journal article |
DOI: | 10.1063/5.0004635 |
ORCIDs: | 0000-0002-0418-8472 , 0000-0002-4743-4450 , Coriani, Sonia , 0000-0002-5724-1994 , 0000-0001-8330-4226 , 0000-0002-8344-113X , 0000-0001-8520-3971 , 0000-0002-7160-2581 , 0000-0002-3633-493X , 0000-0002-5752-2710 , 0000-0002-9508-4889 , 0000-0002-3616-9671 , 0000-0001-8234-260X , 0000-0003-4471-7321 , 0000-0003-1582-2819 , 0000-0002-9593-0344 , 0000-0002-7366-2916 , 0000-0003-2951-6417 , 0000-0002-9284-327X , 0000-0001-7713-1912 , 0000-0002-1110-3393 , 0000-0002-4670-0542 , 0000-0002-5024-7998 , 0000-0002-7494-021X , 0000-0002-0319-4002 , 0000-0003-3677-4748 , 0000-0001-8153-3682 , 0000-0002-0640-0297 , 0000-0002-3220-4177 , 0000-0001-7632-3437 , 0000-0002-4887-0609 , 0000-0001-5060-1689 and 0000-0002-2270-6798 |