• Basic principles of quantum mechanics and many-body systems
• Key approximations used in DFT
• Comparison between the Hartree, Hartree–Fock, and Kohn–Sham approaches

 Part II – Applications in Materials Science Using DFT

• Bulk Modulus of Carbon
  Calculation and interpretation of the stiffness of carbon-based materials.

• Elastic Constants of Diamond
  Evaluation of diamond’s anisotropic elastic behavior using DFT simulations.

• Phase Transition Pressure Determination
  Predicting pressure-induced phase transitions in crystalline materials.

• Band Structure of Aluminum
  Analysis of energy band dispersion and metallic properties.

• Band Structure of Graphene
  Study of Dirac cones and electronic properties in a two-dimensional carbon lattice.

• Vacancy Formation Energy
  Calculating the energy required to create atomic vacancies in solids.

• Ion–Solid Interaction and Electronic Stopping Power
  Modeling the energy loss of fast ions penetrating solid materials.

• Energy Loss Function and Dielectric Response Analysis
  Investigating material response to external fields and mechanisms of energy dissipation.

 The applied calculations were carried out using ABINIT and AbiPy within a high-precision quantum simulation environment, aimed at conducting both theoretical and practical analyses of material properties.