HP3 - Advanced Quantum Simulations

In Horizontal Project 3, Advanced Quantum Simulations, we develop and implement the novel theories and algorithms that are needed for systems with a complex electronic structure. These are often strongly correlated systems with novel and interesting quantum states that are of interest, for example, in the field of quantum information and computing, or systems where standard density functional theory approaches fail qualitatively or quantitatively. New methods that are being developed include continuous time quantum Monte Carlo (QMC), self-consistent GW+DMFT, and density functionals based on non-local correlations (MP2 and random phase approximation (RPA)) or orbital densities.

Group Leaders

Jürg Hutter
Project leader
UniZH, Zürich
Philipp Werner
Group leader
UniFR, Fribourg
Joost VandeVondele
Senior researcher
CSCS, Zürich

On-going work involves the extension of continuous time quantum Monte Carlo to the case of long-range Coulomb forces, enabling its use in the simulation of realistic materials, the development of a GW+DMFT self-consistency loop for multi-orbital systems and self-consistent calculations within a small subspace of orbitals corresponding to the lowest-energy bands, and adding features to RPA and MP2 for the description of electrochemical systems, such as molecular dynamics capabilities and unrestricted calculations.