Theoretical Methods

DGK Workgroup Theoretical Methods

The workgroup Theoretical Methods deals with calculations and software in crystallography as well as with the modeling and prediction of crystal structures. Many of our applications are closely linked to experiments. Our workgroup’s areas of interest include, for example:

 

  • Development of software and computational methods for structure elucidation
  • Use of artificial intelligence in crystallography
  • Databases, standardized file formats and analysis of large amounts of data
  • Software-supported control, prediction and monitoring of crystallographic experiments
  • Modeling of crystalline materials and their properties, e.g. with electronic structure methods (density functional theory), force field methods or molecular dynamics
  • Aperiodic crystals and quasicrystals
  • Quantum crystallography
  • Theoretical and mathematical crystallography, symmetry relations
The workgroup aims to promote the networking among DGK members whose interests lie in the above-mentioned subject areas and the training of users of crystallographic software and theoretical methods. The workgroup plays a leading role in the organization of microsymposia on its topics at the DGK annual meetings. In addition, we support DGK members in the planning and implementation of workshops.

 

Speaker

 

Dr. Michael Fischer (interim speaker, Universität Bremen): michael.fischer@uni-bremen.de

Workgroup Workshops:

No posts found.

Past Workshops:

Workshop on Diffuse Scattering and Structure Simulation 2023

Location:

Erlangen
from:

24/07/2023
until:

28/07/2023

Workshop on Diffuse Scattering and Structure Simulation

Location:

Erlangen
from:

30/03/2020
until:

03/04/2020

10th Workshop on Structural Analysis of Aperiodic Crystals

Location:

Bayreuth
from:

12/03/2020
until:

15/03/2020

9th Workshop on Structural Analysis of Aperiodic Crystals

Location:

Bayreuth
from:

23/03/2017
until:

26/03/2017

Bridging the Scales in Glasses III

Location:

Mainz
from:

16/02/2017
until:

17/02/2017
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