Area C: Theory and Computations

Silvana Botti
Kurt Kremer
Luca Ghiringhelli
Prof. Dr. Silvana Botti
Area Leader
Prof. Dr. Kurt Kremer
Deputy Area Leader
Dr. Luca Ghiringhelli
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.

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

C3: Excitations
R. Valenti, C. Draxl