A complete treatment of electron correlation in large strongly correlated systems, based on a fast single-step algorithm for the self-consistent determination of the active space with the density matrix renormalization group.

Alliance Research Group: Quantum Chemistry - Molecular Modelling

Development of density-functional-theory based interatomic potentials for ternary Fe-based alloys consistent with thermodynamics for radiation effect studies.

Electronic structure calculations in molecular systems using the density functional theory for quasiparticles

Geminal-based description of strong electron correlations in quantum chemistry

Many-body systems: from independent particles to collective behaviour

Matrix product states in quantum many-body physics: towards higher accuracy by uncontracted dynamical correlation methods

Pairing correlations in quantum systems: algebraic and variational approaches

Properties of density matrices / Atoms in molecules

Quantum chemical aspects in electronic structure determination using semidefinite optimization of the the two-particle density matrix

Reduction of the N-particle problem to two-particle space using a variational determination of the two-particle density matrix

Variational determination of the density matrix for strongly correlated systems

Variational renormalization group methods applied to molecular systems

Ab initio study of wave function based and variationally optimized density matrices in relation to chemical bonding

Control of external potentials in a Bose-Einstein Condensate

Expansion computational capacity (IBM p575 system based on Power6 Processor

Molecular modeling of paramagnetic radiation-induced defects in solids

Variationally optimized density matrices in relation to chemical bonding

Theoretical Extensions and Chemical Characterization of Maximum Probability Domains.