Please use this identifier to cite or link to this item: http://dx.doi.org/10.14279/depositonce-10131
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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.
Frank, Marius S.
Franzke, Yannick J.
Harding, Michael E.
Marefat Khah, Alireza
Karbalaei Khani, Sarah
Nguyen, Brian D.
Parker, Shane M.
Tew, David P.
van Wüllen, Christoph
Voora, Vamsee K.
Yu, Jason M.
|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.|
|DDC Class:||541 Physikalische Chemie|
|Subject(s):||random phase approximation|
density functional theory
condensed matter 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|
|Appears in Collections:||FG Theoretische Chemie - Quantenchemie » Publications|
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