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

Balasubramani, S. G.; Chen, G. P.; Coriani, S.; Diedenhofen, M.; Frank, M. S.; Franzke, Y. J. 1; Furche, F.; Grotjahn, R.; Harding, M. E. ORCID iD icon; Hättig, C.; Hellweg, A.; Helmich-Paris, B.; Holzer, C. 1; Huniar, U.; Kaupp, M.; Marefat Khah, A.; Karbalaei Khani, S.; Müller, T.; Mack, F. 1; ... mehr


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. ... mehr

Verlagsausgabe §
DOI: 10.5445/IR/1000120381
Veröffentlicht am 25.06.2020
DOI: 10.1063/5.0004635
Zitationen: 288
Web of Science
Zitationen: 305
Zitationen: 339
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Institut für Physikalische Chemie (IPC)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2020
Sprache Englisch
Identifikator ISSN: 0021-9606, 1089-7690, 1520-9032
KITopen-ID: 1000120381
HGF-Programm 43.21.04 (POF III, LK 01) Molecular Engineering
Erschienen in The journal of chemical physics
Verlag American Institute of Physics (AIP)
Band 152
Heft 18
Seiten Article: 184107
Vorab online veröffentlicht am 13.05.2020
Nachgewiesen in Scopus
Web of Science
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