Published 2011 | Version v1
Journal article

Using finite element method to tackle the hartree-fock equations

  • 1. MSSMat Laboratory, Ecole Centrale Paris (France)

Description

It is well know that the Schroedinger 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 Schroedinger 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 present numerical results about different electronic systems: such as atoms or molecules (LiH, BeH2).

Additional details

Publishing Information

Journal Title
Verhandlungen der Deutschen Physikalischen Gesellschaft
Journal Issue
Dresden 2011 issue
Series
Also available as printed version: Verhandlungen der Deutschen Physikalischen Gesellschaft v. 46(1)
Journal Page Range
[1 p.]
ISSN
0420-0195
CODEN
VDPEAZ

Conference

Title
75. Annual meeting of the DPG and combined DPG Spring meeting of the condensed matter section and the section AMOP with further DPG divisions environmental physics, history of physics, microprobes, radiation and medical physics, as well as the working groups energy, equal opportunities, industry and business, information, philosophy of physics, physics and disarmament, young DPG
Dates
13-18 Mar 2011
Place
Dresden (Germany)

Optional Information

Notes
Session: O 48.4 Mi 16:00; No further information available