Team

In the Scientific Computing Group of MLZ Garching, we are a team of research software engineers with background in physics or computer science.

As explained in the context section, we are a service group for all neutron instruments of MLZ, regardless of operating institution. Our mission is the development and maintenance of software for data reduction and data analysis, the support of users, and scientific collaboration on advanced data analysis problems.

Since MLZ is not a legal entity, it cannot act as an employer. For the time being, all group members are employed by one and the same MLZ partner, Forschungszentrum Jülich. Therefore, Jülich is also hosting our official group list, with all contact information.

For general enquiries, contact the group leader, Joachim Wuttke, at j.wuttke@fz-juelich.de.

For bug reports or support requests regarding specific projects, preferentially use the issue tracker on the project page at Jugit. External contributors read here how to log in.

Publications

Software descriptions

J. Wuttke:
Numerically stable form factor of any polygon and polyhedron.
J. Appl. Cryst. 54, 580–587 (2021)

G. Pospelov, W. Van Herck, J. Burle, J. M. Carmona Loiza, C. Durniak, J. M. Fisher, M. Ganeva, D. Yurov, J. Wuttke:
BornAgain: software for simulating and fitting grazing-incidence small-angle scattering.
J. Appl. Cryst. 53, 262-276 (2020)

A. Schober, A. Wendl, F. X. Haslbeck, J. K. Jochum, L. Spitz, C. Franz:
The software package MIEZEPY for the reduction of MIEZE data.
J. Phys. Commun. 3, 103001 (2019)

J. Wuttke:
Laplace–Fourier Transform of the Stretched Exponential Function: Analytic Error Bounds, Double Exponential Transform, and Open-Source Implementation “libkww”.
Algorithms 5, 604-628 (2012)

Scattering theory and instrument physics

T. Kyrey, M. Ganeva, J. Witte, A. Feoktystov, S. Wellert and O. Holderer:
Grazing Incidence Small-Angle Neutron Scattering: Background Determination and Optimization for Soft Matter Samples.
Appl. Sci. 11, 3085 (2021)

F. Bornemann, Y. Y. Li, J. Wuttke:
Multiple Bragg reflection by a thick mosaic crystal. II. Simplified transport equation solved on a grid.
Acta Cryst. A 76, 376-389 (2020)

J. Wuttke:
Quasielastic Scattering.
Chapter D05 in: M. Angst, T. Brückel, S. Förster, K. Friese, R. Zorn (eds):
Scattering! Soft, Functional and Quantum Materials. 50th IFF Spring School 2019. Schriften des Forschungszentrums Jülich, Reihe Schlüsseltechnologien, Band 190 (2019)

J. Wuttke:
No case against scattering theory.
Proc. Natl. Acad. Sci. (USA) 114, E8318 (2017)

J. Wuttke:
Multiple Bragg reflection by a thick mosaic crystal.
Acta Cryst. A 70, 429-440 (2014). See also addendum and erratum Acta Cryst. A 76, 215 (2020).

J. Wuttke:
The zig-zag walk with scattering and absorption on the real half line and in a lattice model.
J. Phys. A: Math. Theor. 47, 215203 (2014)

J. Wuttke, M. Zamponi:
Simulation-guided optimization of small-angle analyzer geometry in the neutron backscattering spectrometer SPHERES.
Rev. Sci. Instrum. 84, 115108 (2013)

Collaboration on experimental work

T. Kyrey, M. Ganeva, J. Witte, R. von Klitzing, S. Wellert and O. Holderer:
Understanding near-surface polymer dynamics by a combination of grazing-incidence neutron scattering and virtual experiments.
J. Appl. Cryst. 54, 72-79 (2021)

A. Qdemat, E. Kentzinger, J. Buitenhuis, U. Rücker, M. Ganeva, T. Brückel:
Self assembled monolayer of silica nanoparticles with improved order by drop casting.
RSC Adv. 10, 18339-18347 (2020)

J. Witte, P. Krause, T. Kyrey, A. M. Dahl, J. Lutzki, B. V. K. J. Schmidt, M. Ganeva, A. Koutsioubas, O. Holderer, S. Wellert:
Grazing Incidence Neutron Spin Echo Study of Poly(N-isopropylacrylamide) Brushes.
Macromolecules 53, 1819-1830 (2020)

T. Chatterji, M. Zamponi, J. Wuttke:
Hyperfine interaction in cobalt by high-resolution neutron spectroscopy.
J. Phys. Condens. Matter 31, 025801 (2019)

T. Kyrey, M. Ganeva, K. Gawlitza, J. Witte, R. von Klitzing, O. Soltwedel, Zh. Di, S. Wellert, O. Holderer:
Grazing incidence SANS and reflectometry combined with simulation of adsorbed microgel particles.
Physica B 551, 172 (2018)

A. Glavic, B. Summers, A. Dahal, J. Kline, W. Van Herck, A. Sukhov, A. Ernst, D. K. Singh:
Spin Solid versus Magnetic Charge Ordered State in Artificial Honeycomb Lattice of Connected Elements.
Adv. Sci. 2018, 1700856 (2018)

H.Frielinghaus, M.Gvaramia, G.Mangiapia, S.Jaksch, M.Ganeva, A.Koutsioubas, S.Mattauch, M.Ohl, M.Monkenbusch, O.Holderer:
New tools for grazing incidence neutron scattering experiments open perspectives to study nano-scale tribology mechanisms.
Nucl. Inst. Meth. A 871, 72-76 (2017)

T. Nylander, O. Soltwedel, M. Ganeva, C. Hirst, J. Holdaway, M. Yanez Arteta, M. Wadsäter, J. Barauskas, H. Frielinghaus, O. Holderer:
Relationship between Structure and Fluctuations of Lipid Nonlamellar Phases Deposited at the Solid–Liquid Interface.
J. Phys. Chem. B 121, 2705-2711 (2017)