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Main Title: TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
Author(s): 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.
Type: Article
Language Code: en
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.
Issue Date: 13-May-2020
Date Available: 28-May-2020
DDC Class: 541 Physikalische Chemie
Subject(s): random phase approximation
relativistic effects
molecular properties
coupled-cluster methods
density functional theory
condensed matter electronic structure
GW method
excited states
electronic structure
Sponsor/Funder: DFG, 390677874, EXC 2033: RESOLV (Ruhr Explores Solvation)
DFG, 255533046, SPP 1807: Control of London Dispersion Interactions in Molecular Chemistry
DFG, 398816777, SFB 1375: Nichtlineare Optik bis hin zu atomaren Skalen
Journal Title: The Journal of Chemical Physics
Publisher: American Institute of Physics (AIP)
Publisher Place: Melville, NY
Volume: 152
Issue: 18
Article Number: 184107
Publisher DOI: 10.1063/5.0004635
EISSN: 1089-7690
ISSN: 0021-9606
Appears in Collections:FG Theoretische Chemie - Quantenchemie » Publications

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