Using finite element method to tackle the hartree-fock equations
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
Identifiers
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)
INIS
- Country of Publication
- Germany
- Country of Input or Organization
- Germany
- INIS RN
- 43000112
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS; S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- ATOMS; BERYLLIUM HYDRIDES; ELECTRONIC STRUCTURE; FINITE ELEMENT METHOD; HARTREE-FOCK METHOD; LITHIUM HYDRIDES; MOLECULES; SCHROEDINGER EQUATION
- Descriptors DEC
- ALKALI METAL COMPOUNDS; ALKALINE EARTH METAL COMPOUNDS; APPROXIMATIONS; BERYLLIUM COMPOUNDS; CALCULATION METHODS; DIFFERENTIAL EQUATIONS; EQUATIONS; HYDRIDES; HYDROGEN COMPOUNDS; LITHIUM COMPOUNDS; MATHEMATICAL SOLUTIONS; NUMERICAL SOLUTION; PARTIAL DIFFERENTIAL EQUATIONS; WAVE EQUATIONS
Optional Information
- Notes
- Session: O 48.4 Mi 16:00; No further information available