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CalcOPP: a program for the calculation of one-particle potentials (OPPs)

  • Dennis Wiedemann

    Dennis Wiedemann was born in Eutin, Germany in 1981. He obtained his B.Sc. and M.Sc. in chemistry at Freie Universität Berlin (Germany) in 2005 and 2007, respectively, specializing in inorganic molecular chemistry. His final theses dealt with lanthanoid(II) complexes as reductants and with gold(I) complexes exhibiting aurophilic interactions, respectively. He received his Dr. rer. nat. summa cum laude in 2013 from Technische Universität Berlin (Germany) after working on switchable lanthanoid and transition-metal complexes of novel pyridine-based podands under the supervision of Prof. Dr. Andreas Grohmann. It was then that he started to learn the ropes of single-crystal diffractometry.

    Afterwards, he joined the group of Prof. Dr. Martin Lerch (also at Technische Universität Berlin) as a postdoctoral researcher to study ion conduction (lithium, sodium, and anions) in crystalline solids by means of X-ray and neutron powder diffraction. Modern methods in X-ray, neutron, and electron diffractometry of single crystals and powders have fascinated him ever since. His further professional interests include cheminformatics, legal aspects of chemistry, as well as equal opportunities and diversity. He joined the Deutsche Gesellschaft für Kristallographie (DGK) in 2014 and the Young Crystallographers shortly thereafter.

    In 2020, he became research associate at Helmholtz-Zentrum Berlin für Materialien und Energie (Department Structure and Dynamics of Energy Materials, Prof. Dr. Susan Schorr) where he elucidated the structure of hybrid halide perovskites and studied ion migration in these materials. He is currently working as a technical consultant at GfBU-Consult Gesellschaft für Umwelt- und Managementberatung in Hoppegarten, Germany.

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Abstract

In recent years, one-particle potentials (OPPs) derived from neutron-diffraction data have become a popular means to estimate activation energies of ion migration in solids. Computer programs for their calculation, however, have mostly been private in-house solutions. The software CalcOPP presented herein permits calculating two- or three-dimensional OPPs either from probability density functions put out by the crystallographic suite Jana2006/ Jana2020 (including error maps) or from scattering-density maps reconstructed using the maximum entropy method (MEM) implementation Dysnomia. The title program is open-source, written in modern free-form Fortran and Python 3, and available free of charge under the permissive MIT License. Executables are published for 64-bit Microsoft Windows and Linux platforms and can be controlled via an intuitive graphical user interface or via command-line interface. Depending on the kind of input, CalcOPP’s output is readily visualized with standard crystallographic software or plotting applications. The release of the program not only makes the rather powerful OPP method more transparent, but it also opens it up to a broader, less programming-oriented public.


Corresponding author: Dennis Wiedemann, Technische Universität Berlin, Institut für Chemie, Straße des 17. Juni 135, 10623 Berlin, Germany; and Now: GfBU-Consult Gesellschaft für Umwelt- und Managementberatung, Mahlsdorfer Straße 61b, 15366 Hoppegarten, Germany, E-mail:

About the author

Dennis Wiedemann

Dennis Wiedemann was born in Eutin, Germany in 1981. He obtained his B.Sc. and M.Sc. in chemistry at Freie Universität Berlin (Germany) in 2005 and 2007, respectively, specializing in inorganic molecular chemistry. His final theses dealt with lanthanoid(II) complexes as reductants and with gold(I) complexes exhibiting aurophilic interactions, respectively. He received his Dr. rer. nat. summa cum laude in 2013 from Technische Universität Berlin (Germany) after working on switchable lanthanoid and transition-metal complexes of novel pyridine-based podands under the supervision of Prof. Dr. Andreas Grohmann. It was then that he started to learn the ropes of single-crystal diffractometry.

Afterwards, he joined the group of Prof. Dr. Martin Lerch (also at Technische Universität Berlin) as a postdoctoral researcher to study ion conduction (lithium, sodium, and anions) in crystalline solids by means of X-ray and neutron powder diffraction. Modern methods in X-ray, neutron, and electron diffractometry of single crystals and powders have fascinated him ever since. His further professional interests include cheminformatics, legal aspects of chemistry, as well as equal opportunities and diversity. He joined the Deutsche Gesellschaft für Kristallographie (DGK) in 2014 and the Young Crystallographers shortly thereafter.

In 2020, he became research associate at Helmholtz-Zentrum Berlin für Materialien und Energie (Department Structure and Dynamics of Energy Materials, Prof. Dr. Susan Schorr) where he elucidated the structure of hybrid halide perovskites and studied ion migration in these materials. He is currently working as a technical consultant at GfBU-Consult Gesellschaft für Umwelt- und Managementberatung in Hoppegarten, Germany.

Acknowledgements

I thank Professor Martin Lerch (Technische Universität Berlin) for productive discussion, academic mentorship, and composing inspiring symmetry-based music. Continuous support from Dr. Václav Petříček (Fyzikální ústav AV ČR, Prague) is gratefully acknowledged. CalcOPP has been inspired by works of the late Dr. Hans Boysen (Ludwig-Maximilians-Universität München) and Dr. Anatoliy Senyshyn (Technische Universität München).

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: None declared.

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2021-08-31
Accepted: 2021-10-15
Published Online: 2021-11-01
Published in Print: 2022-05-25

© 2021 Walter de Gruyter GmbH, Berlin/Boston

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