Research Interests

Research in the Lester group is focused on theoretical studies of the electronic structure of molecules. Efforts are directed to extending the powerful quantum Monte Carlo (QMC) to the range of problems that form the domain of quantum chemistry. Research by the group has confirmed that highly accurate ground and excited states are attainable by QMC. The group has also demonstrated that properties other than the energy, including dipole and quadrupole moments, as well as matrix elements between different electronic states can be calculated using QMC.

The group's interests include applications of QMC to biological systems, combustion reactions, solute-solvent interactions, and nano-systems. Development and implementation of linear scaling QMC, analytical forces, wave function optimization, and embedding techniques are being pursued in the group.

Current Publications