Development of ab initio methods for electron correlation

• Local treatment of electron correlation
• Coupled-cluster theory
• Multiconfiguration self-consistent field method
• Multireference configuration interaction
• Multireference perturbation theory

Accurate potential energy surfaces for chemical reactions and photochemistry

• F + H₂ -> HF + H
• Cl + H₂ -> HCl + H
• Li + HF -> LiF + H
• OH + H₂ -> H₂O + H
• HCO -> H + CO
• ClO₂ -> ClO + O, Cl + O₂
• H₂S -> SH + H

Non-adiabatic interactions

• Spin-orbit coupling
• Non-adiabatic coupling matrix elements
• Diabatic representations

Dynamics of chemical reactions

• Reactive scattering using imaginary absorbing potentials
• Wavepacket treatment of photodissociation on coupled potential energy surfaces
• Effects of non-adiabatic couplings on dynamics
• Collision induced electronic energy transfer

Structures and properties of molecular clusters

• Ab initio calculation of potential energy surfaces

Pseudopotentials

• Adjustment and application of energy-consistent pseudopotentials
• Scalar-relativistic and spin-orbit effects in molecules
• Adjustment and application of non-local core-polarization potentials
• Core-valence correlation effects in molecules

Density functionals

• Coupling of DFT with CI

Electron correlation in solids

• III-V semiconductors
• Ionic crystals: MgO, CaO, NiO, ...