TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

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DOI

  • Sree Ganesh Balasubramani, University of California at Irvine
  • ,
  • Guo P. Chen, University of California at Irvine
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  • Sonia Coriani
  • Michael Diedenhofen, Dassault Systemes
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  • Marius S. Frank, Ruhr University Bochum
  • ,
  • Yannick J. Franzke, Karlsruhe Institute of Technology
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  • Filipp Furche, University of California at Irvine
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  • Robin Grotjahn, Technical University of Berlin
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  • Michael E. Harding, Turbomole GmbH
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  • Christof Hättig, Ruhr University Bochum
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  • Arnim Hellweg, Dassault Systemes
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  • Benjamin Helmich-Paris, Max Planck Institute for Coal Research
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  • Christof Holzer, Karlsruhe Institute of Technology
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  • Uwe Huniar, Dassault Systemes
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  • Martin Kaupp, Technical University of Berlin
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  • Alireza Marefat Khah, Ruhr University Bochum
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  • Sarah Karbalaei Khani, Ruhr University Bochum
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  • Thomas Müller, Jülich Supercomputer Centre
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  • Fabian Mack, Karlsruhe Institute of Technology, TURBOMOLE GmbH
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  • Brian D. Nguyen, University of California at Irvine
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  • Shane M. Parker, Case Western Reserve University
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  • Eva Perlt, University of California at Irvine
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  • Dmitrij Rappoport, University of North Carolina
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  • Kevin Reiter, Karlsruhe Institute of Technology
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  • Saswata Roy, University of California at Irvine
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  • Matthias Rückert, Ruhr University Bochum
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  • Gunnar Schmitz
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  • Marek Sierka, Turbomole GmbH, Friedrich-Schiller-Universität Jena
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  • Enrico Tapavicza, California State University Long Beach
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  • David P. Tew, Max Planck Institute for Solid State Research, University of Oxford
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  • Christoph van Wüllen, University of Kaiserslautern
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  • Vamsee K. Voora, Tata Institute of Fundamental Research
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  • Florian Weigend, Karlsruhe Institute of Technology, Philipps-Universität Marburg
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  • Artur Wodyński, Technical University of Berlin
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  • Jason M. Yu, University of California at Irvine

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.

Original languageEnglish
Article number184107
JournalThe Journal of Chemical Physics
Volume152
Issue18
Number of pages37
ISSN0021-9606
DOIs
Publication statusPublished - May 2020

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