Applied quantum chemistry for master and PhD students
This course is for master's and PhD students in chemistry or a related subject who want to complement their chemical toolbox with computational methods. You will learn, from a distinct user perspective, how to tackle chemical problems with the help of quantum chemical calculations, above all with the “work horse” of quantum chemistry, density functional theory (DFT). You will also get the opportunity to practise and apply your knowledge in extensive computer exercises and a miniproject.
Information technology and computations play an increasing role in chemistry. Nowadays, many chemists use computational chemistry as one tool among others to tackle chemical problems. Modern computational chemistry packages are very user friendly. Still, they need to be used in the right way to get reasonable and reliable answers to your questions.
In the course Applied Quantum Chemistry, you will learn how you can calculate molecular properties and describe chemical processes with quantum-chemical methods, in other words, starting from the underlying quantum mechanics. You will learn how to use quantum chemical calculations to analyse and understand chemical reactions and to interpret experimental results such as IR or Raman spectra. You will also get guidance in how to choose suitable calculation methods and how to avoid common pitfalls. But above all, you will acquaint yourself with the “work horse” of today’s quantum chemistry, density functional theory (DFT). In addition, you will get an insight into some more advanced topics such as the description of optical excitations or the treatment of molecules in motion.
In the extensive computer exercises, you will both apply and deepen your theoretical knowledge and practise your skills. Two of the exercises are a bit more complex and exemplify in what way quantum chemistry can be used to solve real chemical problems.
In the last part of the course, you will have the opportunity to apply your knowledge in a mini-project. You may choose the topic yourself. You are welcome to choose a problem that is related to your master's thesis or your PhD studies.