18 July 2014
Quantum Chemistry and Molecular Properties
Quantum chemistry is changing. Theoretical calculations of energies and simple expectation values have been supplemented by calculations of static and dynamic molecular properties. Theoretical studies of NMR parameters have become standard, as have calculations of response properties such as electric polarizabilities and hyperpolarizabilities, essential to the understanding of laser-molecule interactions. Molecular systems are studied using more accurate and more advanced techniques employing, at the highest level, coupled cluster wave function models and explicitly correlated methods. At less expensive levels, large molecular systems are studied, using for example density functional theory combined with the techniques of linear scaling. Progress in the field relies on the introduction of new theoretical techniques as well as new computational strategies such as parallelization.
Lene Conley, Aarhus University
PhD students or others with a strong background within the field of theoretical chemistry.
Students entering the field of quantum chemistry are often confused by the apparently dissimilar techniques employed for calculating wave functions or properties from these wave functions and also about the dissimilarity with density functional theory calculations. The purpose of this summer school is to provide the participants with a thorough understanding of these topics at an advanced level, emphasizing the underlying unity of the various techniques used for calculating energies and properties. Numerical examples are extensively used to illustrate the advantages and disadvantages of the various computational techniques and approaches.
EUR 1394: The fee includes food and lodging (double rooms) and a nominal tuition fee. It also includes the cost of the monograph. No funds are available for stipends.