12 Dec 2001

Inge Røeggen "A new approach to electronic-structure theory: the PATMOS model ( Perturbed AToms in MOlecules and Solids )".

In the first part of the seminar the theoretical framework is formulated, i.e. computational quantum mechanics based on conventional or "orthodox" quantum mechanics. Key elements are the independent particle model and the electron correlation problem. In the second part, a new approach to electron structure theory is formulated: the PATMOS model. The basic idea is to define a "perturbed" atom in a molecule or solid. Then the total electronic energy can be written as a sum of intra-atomic and interatomic terms. The computational problems related to such an approach is discussed.