Area C: Theory and Computations
Silvana Botti
Prof. Dr. Silvana Botti
Area Leader
Kurt Kremer
Prof. Dr. Kurt Kremer
Deputy Area Leader
Joseph F. Rudzinski
Dr. Joseph F. Rudzinski
Area Coordinator

Goals of Area C

Theoretical and computational materials science utilizes a huge variety of methods, including sophisticated classical simulations, highly complex quantum-mechanical many-body techniques, and multi-scale modeling. The NOMAD Laboratory already maintains the largest repository worldwide for input and outpur files of computational materials science codes. FAIRmat Area C is tackling the following goals.

  • Significant expansion of the NOMAD infrastructure and services, adding a much wider scope of methodologies.
  • Processing advanced ab initio methodology, classical simulations, multi-scale modeling, and excitations.
Diagram showing FAIRmat Areas, Area C highlighted.


News from Area C

Tasks in Area C

C1: Ab Initio Calculations
S. Botti, M. Marques

C2: Classical Simulations and Multi-scale Modeling 
K. Kremer, K. Reuter, T. Bereau

C3: Excitations
R. Valenti, C. Draxl

C4: Wave-function based Methods
Denis Usvyat