Core course in MSc Chemistry – Energy & Sustainability, elective course MSc Chemistry, MSc Life Science and Technology
Basic knowledge of quantum-mechanics (as provided e.g. in the MST Bachelor course Theoretical Chemistry 1.
The course introduces the theory and implementation of modern computational techniques in physical chemistry. You get an insight into the range of applicability of the various methods as well as the approximations involved. Main topics: Born-Oppenheimer approximation, the variational principle, Molecular Orbital approximation, Hartree-Fock, Configuration Interaction, Density Functional Theory, Molecular Mechanics, Molecular Dynamics (MD) simulations, Car-Parrinello MD, quantum-mechanics molecular-mechanics methods. An insight into practical applications is also provided with computer exercises.
During this course the students will be introduced to the methods and language of modern computational chemistry. During a few computer lab sessions they will experience how different theoretical/computational tools can be used in practical applications. At the end of the course you should be able to address questions such as “how to simulate a chemical reaction with explicit solvent effects? ”, “what is the best computational approach to study an enzymatic reaction?”.
Mode of instruction
Lectures, computer labs, exercises and discussion sessions.
Written exam (80%), computer exercises (20%).
Essentials of Computational Chemistry: Theories and Models, 2nd Edition;
Christopher J. Cramer, Wiley, 2004
Lecture notes, articles, additional material will be provided on Blackboard.
Exchange and Study Abroad students, please see the “Prospective students website”:
http://www.prospectivestudents.leiden.edu/programmes/study-abroad/ for information on how to apply.
Registration for the exam via uSis is compulsory (als je een schriftelijk tentamen geeft)