Comprendre la relation (microstructure- les

propriétés macroscopiques)

Techniques d’observation de La simulation Reprendre le

pointe Microscopie électronique, fonctionnement du système
mesures spectroscopiques par le calcul

La simulation Reprendre le
fonctionnement du
système par le calcul
 Le solide : Association d’électrons et de
noyaux en interaction

Mécanique quantique:
L’équation de Schrödinger H ᴪ = E ᴪ

Un problème multi-corps Htotal = Tn + Vn-

n + Ve-n + Ve-e + Te Un problème
impossible à résoudre

LsDA
(Local Spin Density
Approximation): The
functional in each point in the
space depends only on the
density in that point. It works
well for calculating molecular
geometries, vibrational
frequencies and dipole
moments. Molecular
atomization is not accurate.
However, it is not
recommended for
chemistry especially for
transition metals.
Exchange-Correlation (XC) potentials
GGA mGGA
GGA (Generalized Gradient
Approximation): LDA +
Terms that depend on
derivatives of the density.
These functionals provide
an improved accuracy for
molecular systems but are
computationally more
expensive.
HYBRID ?
Hybrid GGA: Meta-GGA: GGA part + Kinetic
Combination of GGA energy density o Meta-hybrid:
with a part of GGA + HF + Kinetic energy
HartreeFock density o Range-separated:
exchange They are based on the
separation of the e-e interaction
in both long and short range and
treating the two parts with
different functionals
LA THÉORIE DE LA FONCTIONNELLE DE LA DENSITÉ
(DFT)
Résultat des approximations :
 Equation de Schrödinger monoélectronique (équation de Kohn-Sham ) solvable
 Un terme inconnu dans l’équation de l’énergie totale du système fictif crée à
calculer par des méthodes approximatives ( LDA et GGA).

Philosophie de la DFT :
 Remplacer la fonction d’onde par la densité électronique
 Calculer l’énergie totale à partir de la densité électronique
 Calculer les propriétés du matériau à partir de l’énergie totale
 CALCULATION PROCEDURE BY DFT (LDA, GGA)
En supposant des positions atomiques

En supposant la densité électronique

Calculer le potential
Structure
optimization
2 résoudre l'équation de schrödinger 1
Calculer la densité électronique

convergence? SCF
calculation
Calculer les forces agissant sur les atomes Self-consistent
field.
Évaluation de la propriété physique
The self-consistent field (SCF) procedure is a computational method used to solve the
electronic Schrödinger equation for atoms, molecules, and other quantum systems.
The SCF procedure is iterative and involves the following steps:
1.Guess an initial set of electron densities for each atomic orbital in the system.
2.Calculate the electron density of the system using the initial set of densities and the
electronic Schrödinger equation.
3.Calculate the total energy of the system using the calculated electron density.
4.Compare the calculated total energy with the previous iteration's total energy. If the
difference is small enough, the SCF procedure is considered converged and the
electron density is considered the self-consistent solution. If not, return to step 1 and
use the calculated electron density as the new initial guess for the next iteration.
The energy cutoff (Ecut) is a parameter that
determines the maximum kinetic energy that the
plane waves can have. A too low Ecut may lead to
incomplete basis set and inaccurate results, while a
too high Ecut may lead to slow convergence and
unnecessarily long computation time.

FORTRAN,
Quantumatk python