The goal of this research project is to develop efficient methods for electronic structure calculations, which can be applied to large systems. The important criterion in this context is the scaling with respect to the size of the system or with respect to other fundamental parameters such as the nuclear charge. The attention will be focused both on Density Functional methods and on Quantum Monte Carlo methods. Density Functional methods are appropriate for calculations requiring moderate accuracy and the optimum scaling is quadratic in the size of the systems. One of the goals of this research is to develop methods that achieve that optimum. Quantum Monte Carlo methods are used where high precision calculations are required and the key scaling is with respect to the nuclear charge. Another goal of this research is to utilize pseudo potentials to reduce the effective nuclear charge. The methods to be developed will be implemented on parallel computers.
