The course contains the basic concepts and general methods of computer quantum-mechanical modeling of nanosystems. Practical classes are devoted to the application of modern software packages such as “PC GAMESS”, “GAUSSIAN”, “HYPER CHEM”, “QUANTUM-ESPRESSO”, “GPAW”, “MOPACK”, “MERCURY” for modeling the optimal geometry, electronic structure and optical response of periodic and non-periodic systems.
In particular, the course contains the following major sections:
1. Modeling the structure of multi-electron atoms (electronic theory of atomic structure, Hartree-Fock method, atomic orbitals, density functional theory).
2. Modeling molecular systems (chemical bond theory, Born-Oppenheimer approximation, valence bond method, molecular orbital method).
3. Implementation of density functional theory for calculating the optimal geometry and electronic structure of periodic and non-periodic systems.
4. Non-stationary density functional theory and its application to calculating the optical response of periodic and non-periodic systems.
5. Practical classes on the basic techniques of working with modern quantum mechanical computer modeling packages: “PC GAMESS”, “GAUSSIAN”, “HYPER CHEM”, “QUANTUM-ESPRESSO”, “GPAW”, “MOPACK”, “MERCURY”.
1. Introduction. Systems of non-interacting particles
2. Modeling the structure of many-electron atoms (electron theory of atomic structure, Hartree-Fock method, atomic orbitals, density functional theory).
3. Modeling molecular systems (chemical bond theory, Born-Oppenheimer approximation, valence bond method, molecular orbital method).
4. Implementation of density functional theory for calculating the optimal geometry and electronic structure of periodic and non-periodic systems.
5. Non-stationary density functional theory and its application for calculating the optical response of periodic and non-periodic systems.
6. Practical classes on the main techniques of working with modern computer quantum mechanical modeling packages: “PC GAMESS”, “GAUSSIAN”, “HYPER CHEM”, “QUANTUM-ESPRESSO”, “GPAW”, “MOPACK”, “MERCURY”.