Libxc - functionals for density-functional theory

• Applicant: Professor Dr. Miguel Marques
• Subject Area: Theoretical Condensed Matter Physics ; Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2017 to 2021
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 327644371

Density-functional theory was, without doubt, one of the greatest achievements of theoretical physics in the second half of the XXth century. It is now the workhorse theory, not only in quantum chemistry, but also in fields of atomic, molecular, and solid-state physics. At the heart of the theory, there is the famous exchange-correlation functional that has to be approximated for any practical application. For this quantity, hundreds of approximations have been proposed during the past 50 years. This project has two emphasis: the development of Libxc, a library whose purpose is to provide access to this plethora of functionals for the large community of researchers who use density functional theory; and to use the unique capabilities of Libxc to make independent benchmarks of the quality and reliability of these functionals.

• DFG Programme: Research Grants
• International Connection: Belgium
• Cooperation Partners: Kay Drewhurst; Professor Xavier Gonze; Dr. Micael Oliveira; Professor Dr. Angel Rubio