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O: Fachverband Oberflächenphysik

O 48: Focussed session: Theory and computation of electronic structure: new frontiers IV (jointly with HL, DS)

O 48.4: Talk

Wednesday, March 16, 2011, 16:00–16:15, TRE Phy

Using Finite Element method to tackle the Hartree-Fock equations — •Amélie Fau and Denis Aubry — MSSMat laboratory, Ecole Centrale Paris

It is well know that the Schrödinger equation cannot be solved exactly, except maybe for very simple cases, as it represents a many-body interaction problem. However, it is possible to derive approximations of the Schrödinger equation from variational principles. The Hartree-Fock equations are then generally solved thanks to a set of basis functions, e.g. Gaussians, Slater-type orbitals or plane waves.

To avoid to impose a general form to the approximate wave function, we use localized trial functions. We consider here the Finite Element Method as a new approach to solve these Hartree-Fock equations. We shall present the main properties of our computations with the different advantages and drawbacks involved by this strategy. We will present numerical results about different electronic systems: such as atoms or molecules (LiH, BeH2).