- LCAO/LCPW development. The truncation schemes of the basis sets (AE/VE basis, Pseudopotentials or Effective Core Potentials)

- The solving of the eigenvalue and eigenvector equations

- Green Functions Formalism (atomic state perturbations)

- KKR (Koringa Karr Roestocker) Method

- - Variational and Perturbational, SCF and Post-SCF Calculations

- Quantum Monte Carlo Calculations (Variational MC, Diffusion MC)

- - Cluster Methods. Embedding techniques

- Supercell Methods

- Slab Methods

- Periodical Condition Methods

- Ionic System (Pair Modell and Shell Correction)

- Covalent System

- Metallic System (Finnis-Sinclair N-body potentials)

- Biological system (Amber/MMx/Bio Fields)

- - Stability and Equilibrium Geometries

- Electronic Properties (Bands, Fermi Level, DOS, Mulliken Charges, Electric Conductivity)

- Structural Properties (Parameters of the Elementary Cell, Atomic Basis Geometry, Vibrations, Elastic Properties)

- Lattice Vibration

- State Equations

- Atomic Diffusion

- Dependencies of the Electronic and Structural Properties on Pressure and Temperature

- - The Origins of the Surface Electronic Pproperties in the Bulk Ones

- Surface Stability

- Surface Relaxation - Rumpling or Reconstruction

- Self-Diffusion

- Surface Phonons

- Temperature Effects

- Anarmonicity

- Ordering Destruction

- Surface Melting

- - The Contact Between two Crystalline Systems

- Mutual Diffusion

- Frictions and Interface Interactions

- - Collision Channels

- Scattering Section

- Reaction Probabilities

- - The Characterization of the Adsorbate in Presence of the Surface

- Adsorption Sites

- Molecule Geometry Modifications

- Adsorbate Vibration

- Geometrical/Energetical Factors which Influence the Adsorption

- Energetical and Electronic Exchange Modes between Molecule and Surface

- Adsorbate Diffusion on the Surface

- In-Bulk Penetration

- Adsorbate-Adsorbate Interactions

- Recombinations/Reactions on the Surface

- Desorption

- The Characterization of the Surface in Presence of the adsorbate

- Surface Reconstruction of the Covalent Crystals and Metallic Surface Oxidation

- Modification of the Electronic Properties of the surface

- - Growth of the adsorbate islands

- Formation of adsorption domains. Interdomain walls

- Adsorbate Superstructure

- Transitions of the adsorption phases

(fluids, glass, disordered alloys, macromolecules, biological systems)

- - Integration & Derivation

- Methods of Optimization

- Interpolation

- Sums of Infinite Series

- Fourier Transformation

- Graphical Representations

- (Chemical) System Visualization

- Modification of the System Parameters

- Analysis of the Evaluation of a System

- Simulation of Experiments

- Control and Prediction of the Systems Behaviour

`Developed by Dr.
Viorel Chihaia`