TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
Year: 2020
Type: article
Abstract: TURBOMOLE 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.
Source: The Journal of Chemical Physics
DOI: 10.1063/5.0004635
Authors: Sree Ganesh Balasubramani, Guo P. Chen, Sonia Coriani, Michael Diedenhofen, Marius S. Frank, Yannick J. Franzke, Filipp Furche, Robin Grotjahn, Michael E. Harding, Christof Hättig, Arnim Hellweg, Benjamin Helmich-Paris, Christof Holzer, Uwe Huniar, Martin Kaupp, Alireza Marefat Khah, Sarah Karbalaei Khani, Thomas Müller, Fabian Mack, Brian D. Nguyen, Shane M. Parker, Eva Perlt, Dmitrij Rappoport, Kevin Reiter, Saswata Roy, Matthias Rückert, Gunnar Schmitz, Marek Sierka, Enrico Tapavicza, David P. Tew, Christoph van Wüllen, Vamsee K. Voora, Florian Weigend, Artur Wodyński, Jason M. Yu
Institutions: University of California, Irvine, Technical University of Denmark, Dassault Systèmes (Germany), Ruhr University Bochum, Karlsruhe Institute of Technology, Technische Universität Berlin, TURBOMOLE GmbH (Germany), Max-Planck-Institut für Kohlenforschung, Forschungszentrum Jülich, Jülich Supercomputing Centre, Case Western Reserve University, University of North Carolina at Chapel Hill, Aarhus University, Friedrich Schiller University Jena, California State University System, California State University, Long Beach, University of Oxford, Max Planck Institute for Solid State Research, University of Kaiserslautern, Tata Institute of Fundamental Research, Philipps University of Marburg
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,500
Funders: TURBOMOLE, National Science Foundation, U.S. Department of Energy, Arnold and Mabel Beckman Foundation, Fonds der Chemischen Industrie, Deutscher Akademischer Austauschdienst, Deutsche Forschungsgemeinschaft, Studienstiftung des Deutschen Volkes, University of California, Irvine, National Institute of General Medical Sciences, Division of Chemistry, Basic Energy Sciences
Awards: G1091194008, EXC 2033: RESOLV (Ruhr Explores Solvation), SFB 1375: Nichtlineare Optik bis hin zu atomaren Skalen, G199205490, G2038806533, G2117391915, G2216392907, EXCITED-STATE AND NONADIABATIC MOLECULAR DYNAMICS METHODS WITH BROAD APPLICABILITY, G2485564230, G274347230, Ab initio modelling of vitamin D photochemistry in biological membranes, Fluctuation-Based Electronic Structure Methods, G4814482643, G5588010909, G6133568152, G6300604566, G6752823264, G6917034757, G7578079922, G7656283604, G8239936768, G8303010647, G8564050031, G8718157316, G884203306
OpenAlex ID: W3025424660