TURBOMOLE: Today and Tomorrow

Abstract

Copyright and License

© 2023 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY 4.0.

Acknowledgement

All past and present developers' contributions to the TURBOMOLE project are gratefully acknowledged. A list of TURBOMOLE contributors is available on the TURBOMOLE website. (91) Y. J. Franzke was supported by fellowships from Fonds der Chemischen Industrie (FCI, German Chemical Industry Fonds), Deutscher Akademischer Austauschdienst (DAAD, German Academic Exchange Service), and TURBOMOLE GmbH. C. Holzer and M. Krstić gratefully acknowledge funding by Volkswagen Stiftung. T. Begušić and E. Tapavicza acknowledge scientific support from J. Vaníček in the development and application of the TGA method. F. Della Sala acknowledges the financial support from ICSC–Centro Nazionale di Ricerca in High Performance Computing, Big Data and Quantum Computing, funded by European Union–NextGenerationEU–PNRR. D. A. Fedotov and S. Coriani acknowledge support from the European Unions Horizon 2020 research and innovation program under the Marie Skłodowska-Curie European Training Network COSINE (grant agreement no. 765739). J. H. Andersen and S. Coriani acknowledge financial support from the Independent Research Fund Denmark-DFF-FNU RP2 (grant no. 7014-00258B). S. Gillhuber is supported by a fellowship from Fonds der Chemischen Industrie (FCI no. 110160). R. Grotjahn acknowledges support via a Walter-Benjamin postdoctoral fellowship funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation), no. 501114520. C. Hättig acknowledges support by the Deutsche Forschungsgemeneinschaft (DFG) via project Ha 2588/10-1. The Kaupp group has been supported by the Deutsche Forschungsgemeinschaft (DFG) via projects KA1187/14-1 and KA1187/14-2. M. Kehry acknowledges financial support by the DFG through the Transregional CRC 88 "Cooperative Effects in Homo- and Heterometallic Complexes" (project C1). F. Mack acknowledges support from TURBOMOLE GmbH and from the DFG through the CRC 1176 (Project Q5). The material in section 3.8 and parts of the material in section 3.12 is based upon work supported by the US National Science Foundation under CHE-2102568. The material in section 3.2 and in section 3.10 is based upon work supported by the US Department of Energy, Office of Basic Energy Sciences, under award number DE-SC0018352. A. Pausch was supported by a fellowship from Fonds der Chemischen Industrie and Studienstiftung des deutschen Volkes (German Academic Scholarship Foundation). E. Perlt and T. Schrader acknowledge support from the Carl Zeiss Foundation within the CZS Breakthroughs Program. M. Sierka and M. Sharma gratefully acknowledge financial support from Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) within the CRC 1375 NOA, project A4, and from the Carl Zeiss Foundation within the CZS Breakthroughs Program. B. Samal and V. K. Voora were supported by the Department of Atomic Energy, Government of India, under project no. RTI2001. F. Weigend acknowledges support from the DFG through the Collaborative Research Centre (CRC) 1573 (Project Q). J.M. Yu acknowledges support from the US National Science Foundation under Grant DGE-1839285. B. Zerulla acknowledges support by the KIT through the "Virtual Materials Design" (VIRTMAT) project.

Conflict of Interest

Y. J. Franzke and C. Holzer contributed equally to this work. Y. J. Franzke contributed to the conception and implementation of one-component current density ansätze for pNMR shifts, NMR couplings, EPR, and magnetizabilities as well as the two-component generalization for spin–orbit coupling (SCF, NMR, EPR, TDDFT). Further, Y. J. Franzke contributed to the conception and execution of research on relativistic EPR and NMR properties detailed in sections 3.4, 3.5, 3.6, and 3.7. This includes the implementation of integrals as well as the X2C/DLU-X2C response and picture-change routines. He designed the implementation of all relativistic EPR and (paramagnetic) NMR methods. Furthermore, the 2c damped response and static 2c CPKS framework were designed and implemented together with C. Holzer and M. Kehry. Y. J. Franzke contributed to the two-component DFT approach for periodic systems. He co-organized the collaboration for this paper and wrote and revised parts of the manuscript. C. Holzer contributed to the conception and implementation of the current density framework for one-component and two-component ansätze (finite magnetic field, SCF, NMR, EPR, and TDDFT). Additionally, C. Holzer implemented the initial graphics processing (GPU) unit support in the modules listed in Table 1. C. Holzer further contributed to the conception and implementation of the (2c) GW-BSE method in general and the related solvers. Furthermore, the 2c damped response and static 2c CPKS framework were designed and implemented together with Y. J. Franzke and M. Kehry. Additionally, the implementation and interfacing for the T-matrix based multiscale modeling of optical properties was codesigned by C. Holzer. He co-organized the collaboration for this paper and wrote and revised parts of the manuscript. Y. J. Franzke and C. Holzer have rewritten the local hybrid code from 2020–2022, i.e., increased efficiency, the just in time (JIT) framework, corrected memory handling, and so on. They implemented the general two-component version (Kramers-unrestricted LMFs and calibration function, XC kernel, and CDFT). T. Begušić and E. Tapavicza implemented the TGA method for vibronic spectra. F. Bruder added spin–orbit perturbation theory for EPR and pNMR using the X2C routines developed above. He wrote and revised parts of the manuscript. F. Della Sala implemented the HFACM approach and developed the TDDFT-as/TDDFT-ris methods. E. Fabiano developed and implemented the HFACM approach. S. Fürst carried out the implementation, optimization, and evaluation of range-separated local hybrid functionals, including the new ωLH22t functional. S. Gillhuber implemented the nonrelativistic EPR and pNMR extension. Y. J. Franzke added the scalar X2C part. S. Gillhuber contributed to the research of section 3.7. He wrote and revised parts of the manuscript. R. Grotjahn performed investigations on the importance of the current-density correction in TDDFT and implemented the excited-state gradients and quadratic response properties for current-dependent MGGAs. Furthermore, R. Grotjahn contributed to the development of the ωLH22t functional. M. Kaupp supervised the work of S. Fürst and A. Wodyński as well as part of the work of R. Grotjahn and supported work on local hybrid functionals, including range-separated local hybrids, strong-correlation corrections, and aspects pertaining to current dependence. M. Kehry was involved in the design and programming steps of the underlying (2c) damped response modules for GW-BSE and 2c TDDFT. He wrote and revised parts of the manuscript. J. H. Andersen and D. A. Fedotov contributed to the development of the damped-response RI-CC2 functionalities. J. H. Andersen and C. Hättig carried out the illustrative damped RI-CC2 calculation here reported. C. Hättig and S. Coriani conceived, conceptualized, and supervised the damped-response RI-CC2 project and wrote the text in section 3.9.2. M. Krstić and B. Zerulla devised the multiscale modeling approach and designed and programmed the interface to external Maxwell-solver based programs. They wrote and revised parts of the manuscript. F. Mack contributed to the implementation of the NMR coupling constants (nonrelativistic and 2c) at the DFT and GW-BSE levels. S. Majumdar contributed to the research discussed in section 3.10 and was involved in conceptualization, execution, and writing. G. S. Phun contributed to writing section 3.10. A. Rajabi and D. Rappoport were involved in both the conceptualization and execution of the research discussed in section 3.8. S. M. Parker developed and supervised the TDDFT-ris method. F. Pauly and his group contributed to method development on periodic Hartree–Fock exchange and relativistic effects in periodic systems and the corresponding sections of this review. He wrote and revised parts of the manuscript. A. Pausch supported Y. J. Franzke and C. Holzer in the implementation of the two-component CDFT framework. A. Pausch and C. Holzer developed the methods for finite magnetic fields. He wrote and revised parts of the manuscript. E. Perlt performed implementations of the NEO methods and contributed to writing of section 4.1. T. Schrader performed NEO calculations and wrote section 4.1. M. Sharma, under the supervision of M. Sierka, contributed to the RT-TDDFT code and extended it to perform HHG simulations and also wrote the corresponding section 3.14. Additionally, M. Sharma implemented the molecular and periodic DFT-based embedding coupled with RT-TDDFT and wave function methods and wrote section 3.15.2. B. Samal and B. D. Nguyen contributed to writing section 3.12. V. K. Voora developed the AC version of the GKS-spRPA method and contributed to the writing of section 3.12. A. Wodyński carried out the implementation, optimization, and evaluation of strong-correlation-corrected local hybrid functionals. J. M. Yu contributed to the conception and execution of the research detailed in section 3.4. R. Treß developed the frozen density embedding implementation and carried out the calculation reported in section 3.15.1, and C. Hättig supervised the project. F. Furche conceived, oversaw, and participated in the development of the material in sections 3.8 and 3.10 and parts of the material in sections 3.2, 3.12, 3.4, and 4.1. He also initiated and organized the collaboration for this paper and wrote and revised parts of the manuscript. M. Sierka supervised the work of M. Sharma described in sections 3.14 and 3.15.2, as well as conceived, oversaw, and participated in the development of the RT-TDDFT code (section 3.14). He co-organized the collaboration for this paper and wrote and revised parts of the manuscript. F. Weigend supervised the work of F. Bruder, S. Gillhuber, and F. Mack and supported the EPR, pNMR shift, NMR coupling, and ring current studies. He co-organized the collaboration for this paper and wrote and revised parts of the manuscript.

Conflict of Interest

The authors declare the following competing financial interest(s): Principal Investigator Filipp Furche has an equity interest in TURBOMOLE GmbH. The terms of this arrangement have been reviewed and approved by the University of California, Irvine, in accordance with its conflict of interest policies. Christof Hattig and David P. Tew have an equity interest in TURBOMOLE GmbH. Marek Sierka and Florian Weigend have an equity interest in TURBOMOLE GmbH and serve as its chief executive officers.