Liviu Ungur: Ab initio methods in molecular magnetism: current status, challenges and future prospects
|Wanneer:||ma 12-09-2016 13:15 - 14:15|
Significant advancements in computing power and quantum chemistry computational methods have raised the possibilities of first-principles investigation of existing and novel materials. After a short report of the current status of the field, relevant experimental as well as phenomenological tools and methods will be reviewed. The main part of the talk will be dedicated to applications of the modern ab initio quantum chemistry methods in the field of molecular magnetism with an accent on their strengths and weaknesses. In particular, the semi- ab initio approach for the description of electronic structure and properties of polynuclear compounds containing strongly anisotropic metal sites, implemented in the program POLY_ANISO, and several applications will be presented. A view on the future of the molecular magnetism research area, and possible connections to the neighbor research fields will conclude the talk.