Seminari a càrrec del Dr. Gustavo E. Scuseria

El següent dia 12 de Juny i en el marc del Cicle de Conferències Magister de la XRQTC, el Dr. Gustavo E. Scuseria, de la Rice University a Houston, Texas, impartirà  el seminari que porta per títol:


“Screened hybrid methods for solid-state physics and chemistry”


El seminari tindrà lloc a la Facultat de Química de la Universitat de Barcelona. Més informació aquí.


This presentation will address our current efforts to develop more accurate electronic structure methods for both molecules and solids. Our approach introduces range separation of the Coulomb potential for treating quantum effects (exchange and correlation), and uses different approximations for short-range and long-range interactions. I will discuss some applications of our screened hybrid functional HSE to metal and actinide oxides, silicon phase transitions and defects, and other problems where strong correlations play a crucial role. By introducing range separation for correlation, we can accurately include van der Waals forces and other effects via long-range RPA. Benchmarks of this approach on prototypical biological systems are very encouraging.