TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
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 suchmore »
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- Univ. of California, Irvine, CA (United States)
- Technical Univ. of Denmark, Lyngby (Denmark)
- Dassault Systemes Deutschland GmbH, Leverkusen (Germany)
- Ruhr Univ., Bochum (Germany)
- Karlsruhe Inst. of Technology (KIT) (Germany); Univ. of California, Irvine, CA (United States)
- Technische Univ. Berlin (Germany)
- TURBOMOLE GmbH, Karlsruhe (Germany)
- Max Planck Inst. fuer Kohlenforschung, Mulheim an der Ruhr (Germany)
- Karlsruhe Inst. of Technology (KIT) (Germany)
- Forschungszentrum Juelich (Germany)
- Karlsruhe Inst. of Technology (KIT) (Germany); TURBOMOLE GmbH, Karlsruhe (Germany)
- Case Western Reserve Univ., Cleveland, OH (United States)
- Univ. of North Carolina, Chapel Hill, NC (United States)
- Aarhus Univ. (Denmark)
- TURBOMOLE GmbH, Karlsruhe (Germany); Friedrich Schiller Univ., Jena (Germany)
- California State Univ. (CalState), Long Beach, CA (United States)
- Max Planck Inst. for Solid State Research, Stuttgart (Germany); Univ. of Oxford (United Kingdom)
- Technische Univ., Kaiserslautern (Germany)
- Tata Inst. of Fundamental Research, Bombay (India)
- Karlsruhe Inst. of Technology (KIT) (Germany); Philipps Unic., Marburg (Germany)
- Publication Date:
- Research Org.:
- Univ. of California, Irvine, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Institutes of Health (NIH); German Academic Exchange Service (DAAD); Polish Ministry of Science and Higher Education
- OSTI Identifier:
- 1803376
- Alternate Identifier(s):
- OSTI ID: 1618355; OSTI ID: 2282396
- Grant/Contract Number:
- SC0018352; CHE-1800431; TG-205178; 7014-00258B; 57438025; 1317/1/MOB/IV/2015/0; R15GM126524
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 152; Journal Issue: 18; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Physics; Coupled-cluster methods, Density functional theory, Electronic structure methods, Excited states, Random phase approximation, Turbomole, Relativistic effects, Condensed matter electronic structure, Molecular properties, GW-approximation
Citation Formats
Balasubramani, Sree Ganesh, Chen, Guo P., Coriani, Sonia, Diedenhofen, Michael, Frank, Marius S., Franzke, Yannick J., Furche, Filipp, Grotjahn, Robin, Harding, Michael E., Hättig, Christof, Hellweg, Arnim, Helmich-Paris, Benjamin, Holzer, Christof, Huniar, Uwe, Kaupp, Martin, Marefat Khah, Alireza, Karbalaei Khani, Sarah, Müller, Thomas, Mack, Fabian, Nguyen, Brian D., Parker, Shane M., Perlt, Eva, Rappoport, Dmitrij, Reiter, Kevin, Roy, Saswata, Rückert, Matthias, Schmitz, Gunnar, Sierka, Marek, Tapavicza, Enrico, Tew, David P., van Wüllen, Christoph, Voora, Vamsee K., Weigend, Florian, Wodyński, Artur, and Yu, Jason M. TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations. United States: N. p., 2020.
Web. doi:10.1063/5.0004635.
Balasubramani, Sree Ganesh, Chen, Guo P., Coriani, Sonia, Diedenhofen, Michael, Frank, Marius S., Franzke, Yannick J., Furche, Filipp, Grotjahn, Robin, Harding, Michael E., Hättig, Christof, Hellweg, Arnim, Helmich-Paris, Benjamin, Holzer, Christof, Huniar, Uwe, Kaupp, Martin, Marefat Khah, Alireza, Karbalaei Khani, Sarah, Müller, Thomas, Mack, Fabian, Nguyen, Brian D., Parker, Shane M., Perlt, Eva, Rappoport, Dmitrij, Reiter, Kevin, Roy, Saswata, Rückert, Matthias, Schmitz, Gunnar, Sierka, Marek, Tapavicza, Enrico, Tew, David P., van Wüllen, Christoph, Voora, Vamsee K., Weigend, Florian, Wodyński, Artur, & Yu, Jason M. TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations. United States. https://doi.org/10.1063/5.0004635
Balasubramani, Sree Ganesh, Chen, Guo P., Coriani, Sonia, Diedenhofen, Michael, Frank, Marius S., Franzke, Yannick J., Furche, Filipp, Grotjahn, Robin, Harding, Michael E., Hättig, Christof, Hellweg, Arnim, Helmich-Paris, Benjamin, Holzer, Christof, Huniar, Uwe, Kaupp, Martin, Marefat Khah, Alireza, Karbalaei Khani, Sarah, Müller, Thomas, Mack, Fabian, Nguyen, Brian D., Parker, Shane M., Perlt, Eva, Rappoport, Dmitrij, Reiter, Kevin, Roy, Saswata, Rückert, Matthias, Schmitz, Gunnar, Sierka, Marek, Tapavicza, Enrico, Tew, David P., van Wüllen, Christoph, Voora, Vamsee K., Weigend, Florian, Wodyński, Artur, and Yu, Jason M. Wed .
"TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations". United States. https://doi.org/10.1063/5.0004635. https://www.osti.gov/servlets/purl/1803376.
@article{osti_1803376,
title = {TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations},
author = {Balasubramani, Sree Ganesh and Chen, Guo P. and Coriani, Sonia and Diedenhofen, Michael and Frank, Marius S. and Franzke, Yannick J. and Furche, Filipp and Grotjahn, Robin and Harding, Michael E. and Hättig, Christof and Hellweg, Arnim and Helmich-Paris, Benjamin and Holzer, Christof and Huniar, Uwe and Kaupp, Martin and Marefat Khah, Alireza and Karbalaei Khani, Sarah and Müller, Thomas and Mack, Fabian and Nguyen, Brian D. and Parker, Shane M. and Perlt, Eva and Rappoport, Dmitrij and Reiter, Kevin and Roy, Saswata and Rückert, Matthias and Schmitz, Gunnar and Sierka, Marek and Tapavicza, Enrico and Tew, David P. and van Wüllen, Christoph and Voora, Vamsee K. and Weigend, Florian and Wodyński, Artur and Yu, Jason M.},
abstractNote = {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.},
doi = {10.1063/5.0004635},
journal = {Journal of Chemical Physics},
number = 18,
volume = 152,
place = {United States},
year = {Wed May 13 00:00:00 EDT 2020},
month = {Wed May 13 00:00:00 EDT 2020}
}
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