Computational Chemistry

• Classical Force Field Methods; Molecular Mechanics
• Postulates of Quantum Mechanics and measurement
• The Born-Oppenheimer approximation and the Molecular Hamiltonian
• The Concept of the Potential Energy Surface
• Semiempirical and ab initio Quantum Mechanics
• Variation and Perturbation Theory
• Independent-Particle Models: the Hartree method
• Spin and statistics in non-relativistic quantum mechanics
• The Hartree-Fock Self-Consistent Field equations
• Basis Sets and Relativistic Pseudopotentials
• Geometry Optimization Techniques and Frequency Analysis
• Valence Bond Methods
• Electron Correlation and Configuration Interaction
• Density Functional Theory - Hohenberg-Kohn theorems, v- and N-representability
• DFT - Fremi hole, Exchange-Correlation potential and Kohn-Sham method
• Conceptual DFT
• Density Matrices and Natural Orbitals
• Multi-configuration methods: MCSCF and CASSCF
• Diagrammatic Methods: Coupled Cluster Theory
• Wave Function Analysis
• Computation of Molecular Properties
• Periodic systems and theory of Insulators
• Basis Set Superposition Error and the Counterpoise method
• Introduction to Classical Statistical Mechanics
• Continuum (Implicit) solvent and Explicit solvent methods
• Protein Simulations
• QM/MM and ONIOM methods
• Introduction to TDDFT
• Carr-Parinello molecular dynamics

Textbooks:

1. Frank Jensen: Introduction to Computational Chemistry (Wiley)
2. Frank L. Pilar: Elementary Quantum Chemistry (McGraw Hill)
3. Errol G. Lewars, Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics (Kluwer Academic Publishers, 2003)
4. James B. Foresman, AEleen Frisch, Exploring Chemistry With Electronic Structure Methods: A Guide to Using Gaussian (Gaussian, Inc.)
5. P. A. M. Dirac: The Principles of Quantum Mechanics (Clarendon Press; Oxford,1981)
6. J. N. Murrell, S. F. A. Kettle, J. M. Tedder: Valence Theory [ELBS & John Wiley]
7. Richard P. Feynman, Robert B. Leighton & Matthew Sands: The Feynman Lectures on Physics, Vol.III (Addison Wesley Longman)
8. N. Sukumar, ed. A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences (John Wiley, Hoboken, NJ, 2013)