General lecture for all interested students and researchers. CRYSTAL code and abilities of modern methods of quantum chemistry
Prof. Roberto Dovesi (University of Turin, Italy)
Prof. Roberto Dovesi is a world known expert in computational materials science, one of the authors of the computer code CRYSTAL for the atomic, electronic, optical and magnetic structure calculations from first principles. This computer code is widely used by the members of theoretical department at ISSP UL.
The one week’s visit of Prof. Roberto Dovesi (University of Turin, Italy) to ISSP UL is planned for a period 25 – 29 September, 2017. Prof. R. Dovesi will present a set of 4 lectures on modelling of advanced materials from the first principles for all interested scientists, and will consult on new features of this code. He will give a general lecture on Thursday 28.09 at 13.00 for non-experts and experimentalists on abilities of modern methods of quantum chemistry, general structure and features of the CRYSTAL code as well as three lecturers for more advanced users on 25.09, 26.09 and 27.09. Consultations of the researchers about CRYSTAL features also are planned.
Topics of the lectures:
1. Introduction. Tensorial properties evaluated with CRYSTAL; elastic, piezoelectric, photoelastic hyperpolarizabilities (25.09. at 13.00 in ISSP 1. auditorium)
2. Simulated vibrational spectra and how to compare with the experiment. IR and Raman intensities evaluated analytically. (26.09. at 13.00 in ISSP 1. auditorium)
3. Towards large low dimensional systems in 0D, 1D, 2D and 3D; parallel and massively parallel versions of the CRYSTAL code. Examples. (27.09. at 13.00 in ISSP 1. auditorium)
4. General lecture for all interested students and researchers. CRYSTAL code and abilities of modern methods of quantum chemistry (28.09. at 13.00 in ISSP 2nd floor auditorium)
