On completion of the course the student shall be able to:
Account for the central aspects of the quantum-chemical methods for molecules, with emphasis on static and dynamic electron correlation.
Account for the central aspects of models, methods and machinery of electronic structure calculations for condensed-matter systems, surfaces and interfaces, with an emphasis on periodic calculations.
Account for the basic principles behind some methods that combine quantum mechanics and classical force fields (such as QM/MM) to describe large chemical systems, both molecules and materials.
Account for advantages and disadvantages of the various methods discussed in the course.
Use some of these models and methods in practical quantum-chemical calculations, make adequate interpretation of the results.
Discuss the essential features of research articles in applied computational quantum chemistry.
Account for some of the important and timely current problems within the area of quantum chemistry methods and calculations internationally.
Accunt for some aspects of the role of quantum chemistry within modern computational chemistry and e-science, such as multiscale modelling and materials design.
Computational quantum chemistry can generate new information as well as deep and detailed understanding within most fields of chemistry. The course covers different electron-correlated QC methods for molecules and condensed-matter systems (solids, surfaces and nanomaterials), e.g., for energy and catalysis applications. Electronic structure "from bonds to bands". The course also provides an orientation of quantum chemistry as a building block within multiscale modelling. The following concepts are discussed: Potential energy surfaces, electronic properties, Hartree-Fock theory (restricted and unrestricted) for molecules, DFT theory, open-shell systems, Slater determinants, static and dynamic electron correlation (CI, CC, CASSCF, MPx). Periodic DFT and Hartree-Fock calculations for the solid state and their surfaces (from a chemical perspective), plane wave basis sets for materials, DOS (density of electronic states), quantum-chemical methods to describe long-range interactions. Non-periodic calculations for condensed matter. QM/MM methods. Calculation and interpretation of properties for molecules and materials. A short overview of the quantum-mechanical postulates and of some of the important quantum-mechanical concepts and notation will be given at the beginning of the course.
Lectures, computer lab sessions, literature assignment with oral and possibly written presentations.
A written examination takes place at the end of the course, corresponding to 6 credits. Laboratory sessions and the literature assignment correspond to 4 credits. The final grade is weighted from the results of the written exam, the lab work and the literature assignment.
week 34, 2013
Introduction to computational chemistry