Dirac-Hartree-Fock Method - Maple Application Center
Application Center Applications Dirac-Hartree-Fock Method

Dirac-Hartree-Fock Method

Author
: Alex Delhumeau
Engineering software solutions from Maplesoft
This Application runs in Maple. Don't have Maple? No problem!
 Try Maple free for 15 days!
In 1928, Paul Dirac derived the Dirac equation that provided the first relativistic description of an electron. Dirac-Hartree-Fock (DHF) theory is a relativistic generalization of Hartree-Fock theory that works by using the Hamiltonian from the Dirac equation instead of the Schrödinger equation. In this worksheet, we give a theoretical background on DHF theory culminating in a derivation of the Dirac-Hartree-Fock-Roothaan equations for the large and small components of the Dirac spinors. Then we compare nonrelativistic values from HF theory for the total electronic energy of an isoelectronic series of molecules CH4, SiH4, and GeH4, to the values found with DHF method, to see how relativistic effects rapidly become more significant for heavier atoms. This worksheet uses the Maple Quantum Chemistry Toolbox.

Application Details

Publish Date: March 16, 2022
Created In: Maple 2021
Language: English

More Like This

Matrix Representation of Quantum Entangled States: Understanding Bell's Inequality and Teleportation
Exchange-Correlation Functionals: GGA vs. Meta-GGA
Quantum Mechanics: Schrödinger vs Heisenberg picture
Black Hole Quantum Mechanics: A Very Short Introduction
The Landau criterion for Superfluidity
The Gross-Pitaevskii equation and Bogoliubov spectrum
Ground state of a quantum system of identical boson particles
Quantum Mechanics for Chemistry
Quantization of the Lorentz Force