Fundamentals of Theoretical Chemistry
Prerequisites
III year, undergraduate degree program. PhD students.
Programme
The course aims to provide the methodological/theoretical fundamentals of computational methods for complex systems, which interact simultaneously with the external environment and radiation. Special emphasis will be given to the theoretical fundamentals of QM/Classical approaches for studying molecular structure and properties. In particular, the course will treat continuum and atomistic embedding approaches, for which conceptual and algorithmic aspects will be highlighted
Educational aims
The student will understand the theoretical foundations of QM/Classic embedding methods for the treatment of systems with increasing levels of complexity. The student will be able to critically evaluate the strengths and weaknesses of the various approaches, and their limits of applicability to real cases.
Bibliographical references
The bibliography will be indicated to the enrolled students.