My
Scientific Interest
Theories of quantum chemistry and solid state physics
Hartree Fock Theory and Density Functional Theory
The solving of the mono electronic equations
- 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
The consideration of the point and spatial symmetry (Bloch Theorem)
Numerical/Analytical techniques of calculating the mono and bielectronic
integrals in MO (Molecular Orbitals) and CO (Crystal Orbitals) methods
Electronic Correlation
- Variational and Perturbational, SCF and Post-SCF Calculations
- Quantum Monte Carlo Calculations (Variational MC, Diffusion MC)
Jahn-Teller Effect or Electrons-Phonons Coupling
Techniques of Modeling the Matter Processes at Atomic Scale
The decrease of the analyzed chemical system size. Truncation Techniques
- Cluster Methods. Embedding techniques
- Supercell Methods
- Slab Methods
- Periodical Condition Methods
The influentions of bases sets and the correlation and exchange potentials
upon the system properties
Classical Force Field. Their parametrization
- Ionic System (Pair Modell and Shell Correction)
- Covalent System
- Metallic System (Finnis-Sinclair N-body potentials)
- Biological system (Amber/MMx/Bio Fields)
The study of the stability and dynamics of the systems
Statical Calculations. Building of PES. Mathematical Schemes of Geometrical
Optimization
Molecular Dynamics Methods (a particular case: Car-Parrinelo type method)
Monte Carlo Calculations. Dynamic Monte Carlo Calculations
Pressure and Temperature Consideration - T, P and N reservoirs
Simulation of Heating/Melting/Cooling of the System
Thermodynamic Properties
Phase Transitions. Molecular Dynamic or Monte Carlo Studies
Linear Scaling Electronic Structure Theory
The Study of the Regular Systems
Growth and Formation of the Clusters
Periodical System (Chains, Polymers, Surfaces, Thin Films, Interfaces,
Crystals) Characterization
- 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
Phase Transitions. Static and Dynamic Studies
Study of the Surface and Interface Processes
Clean Surfaces
- 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
Interface Structure. Thin Films
- The Contact Between two Crystalline Systems
- Mutual Diffusion
- Frictions and Interface Interactions
Molecule-Surface Collision
- Collision Channels
- Scattering Section
- Reaction Probabilities
The Adsorption at Low Coverages
- 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
Adsorption at High Coverages
- Growth of the adsorbate islands
- Formation of adsorption domains. Interdomain walls
- Adsorbate Superstructure
- Transitions of the adsorption phases
Study of the unordered systems
(fluids, glass, disordered alloys, macromolecules, biological systems)
Modeling of Processes that take place at a Large Time and Space Scale
Characterization of the Disordered Degree
Situs/Active Centers
Diffusion of Small Molecules in Biological Systems/Membranes
Interaction between a Molecule and the Active Center
Numerical Methods and Calculation Systems
Numerical Methods
- Integration & Derivation
- Methods of Optimization
- Interpolation
- Sums of Infinite Series
- Fourier Transformation
- Graphical Representations
Data acquisition and automatically processing
Programming Languages (Fortran, Pascal, C, gawk, scripts)
Operation System (DOS, WindowsXX, Linux, Unix)
Educational Problems
Teaching Methods
Techniques of Producing Educational Movies and Softs
Computer Assisted Learning
- (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
Black Box (I want to open it)
Parallel Programming (in this knowlwdge I am limited by financial problems)
Genetic Algoritm - a global optimization procedure (I have read recently
a paper obout it)
Systems under My Study
- MgO, Mg(OH)2, Layered Double Hydroxide - Bulk Properties
- MgO(001), MgO(111), NiO(001), C(0001), Au(111), Ag(111) - Surface Properties
- Hx/MgO(001), Hx/MgO(111), Hx/NiO(001), x=1,2; C2H2/MgO(001);
A/M(111), A=pyridine, pyrazine, M=Au, Ag - Adsorption Studies
- Defects in zeolites
- Systems of Biolgical Interest: DTPA (DietilenTriaminoPentoAcetic), TTHA
(TrietilenTetroaminoHexaAcetic), cyclic anhidride-DTPA, cyclic anhidride-TTHA,
Y-DTPA, Y - TTHA
- TiO2, BaTiO3 - Band Structure and Vibronic Coupling
Developed by Dr.
Viorel Chihaia
