Etude par dynamique moléculaire ab initio des propriétés magnétiques, électroniques et structurales des matériaux lamellaires hybrides organiques-inorganiques

Doctoral thesis English OPEN
Chaker, Ziyad;
  • Publisher: HAL CCSD
  • Subject: [ PHYS.PHYS ] Physics [physics]/Physics [physics] | Théorie de la fonctionelle de la densité | [PHYS.PHYS]Physics [physics]/Physics [physics] | Molecular engineering | Hybrid layered materials | Density functional theory | Dynamique moléculaire | molecular dynamics | Matériaux hybrides lamellaires

Ab-initio molecular dynamics (AIMD) refers to a set of state-of-the-art computational methods combining molecular dynamics with density functional theory. It is the basis of what could be called a «Virtual laboratory approach». In this work, we use the Car-Parrinello Mo... View more
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