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| The advent of computers has revolutionized the approach toward understanding chemsitry at a fundamental level far beyond what is capable with traditional pen and paper. Advanced Theoretical chemistry spans a wide range of theoretical and computational methods applied to chemical and biological systems including the development and application of quantum chemical and molecular mechanics simulation methods to diverse topics such as dynamic processes involved in the formation of nanomaterials; structures, dynamics and transport of ions through biological membranes; basic processes of electron-driven chemistry; biological electron and proton transfer processes; bonding and electronic structures of unusual inorganic and organic molecules; mechanisms of organic and organometallic reactions; and rational drug design. |
| | Ensemble Simulations A description of Molecular Dynamics and Monte Carlo techniques will be given, with emphasis on ab-initio simulation techniques based on Density Functional Theory, and focus on nanoscience applications. |
| | Single-Molecule Calculations Quantum chemistry methods, including Hartree-Fock and correlated methods will be discussed and then electronic structure calculations developed within the condensed matter physics community will be introduced. - ab inito Calculations
- Semi-empirical Calculations
- Tight binding
- Nearly-free electron model
- Hartree–Fock
- Modern valence bond
- Generalized valence bond
- Møller–Plesset perturbation theory
- Configuration interaction
- Coupled cluster
- Multi-configurational self-consistent field
- Density functional theory
- Local density Approximations
- The Kohn-Sham equations
- Quantum chemistry composite methods
- Quantum Monte Carlo
- k·p perturbation theory
- Muffin-tin approximation
- LCAO method
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