Thesis supervisor: Péter Szalay
Location of studies (in Hungarian): ELTE Institute of Chemistry Abbreviation of location of studies: ELTE
Description of the research topic:
Accuarte quantum chemical (ab initio) methods have been improved in the recent years and today as much as 30-40 atoms can be treated with them. At the same time, more and more applications require even larger systems to be treated at the high level of accuracy, such as DNA or peptides. Usually multilevel approaches such as QM/MM can be used in this case, which can deliver “local” properties with the required accuracy. Such methods can, however, not handle properties which are deliverable form the joint properties of several building block, e.g. due to some kind of delocalization. We will work on new methods which deliver joint properties of ab initio quality from accurate properties of the fragments considering the necessary couplings. With such method eventually the hole DNA molecule can be treated. During this research, one can learn several quantum chemical methods and the use of different programs as well programing skills, but also we will have the chance to perform calculation on real chemical/biological systems.
Required language skills: English Further requirements: basics of quantum chemistry, some programming knowledge
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