Optical properties of organosilicon compounds containing sigma-electron delocalization by quasiparticle self-consistent GW calculations

Quasiparticle lifetimes in magnesium clusters modeled by self-consistent GW calculations

control of the optical properties of nanoparticles by laser fields

در این پایان نامه، درهمتنیدگی بین یک سیستم نقطه کوانتومی دوگانه(مولکول نقطه کوانتومی) و میدان مورد مطالعه قرار گرفته است. از آنتروپی ون نیومن به عنوان ابزاری برای بررسی درهمتنیدگی بین اتم و میدان استفاده شده و تاثیر پارامترهای مختلف، نظیر تونل زنی(که توسط تغییر ولتاژ ایجاد می شود)، شدت میدان و نسبت دو گسیل خودبخودی بر رفتار درجه درهمتنیدگی سیستم بررسی شده اشت.با تغییر هر یک از این پارامترها، در...

Accurate quasiparticle spectra from self-consistent GW calculations with vertex corrections.

Self-consistent GW calculations, maintaining only the quasiparticle part of the Green's function G, are reported for a wide class of materials, including small gap semiconductors and large gap insulators. We show that the inclusion of the attractive electron-hole interaction via an effective nonlocal exchange correlation kernel is required to obtain accurate band gaps in the framework of self-c...

Fully self-consistent GW calculations for atoms and molecules

– We solve the Dyson equation for atoms and diatomic molecules within the GW approximation, in order to elucidate the effects of self-consistency on the total energies and ionization potentials. We find GW to produce accurate energy differences although the selfconsistent total energies differ significantly from the exact values. Total energies obtained from the Luttinger-Ward functional ELW[G]...

Self-consistent GW : All-electron implementation with localized basis functions

Fabio Caruso,1,2 Patrick Rinke,1,2 Xinguo Ren,1,3 Angel Rubio,4,1,2 and Matthias Scheffler1,2 1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany 2European Theoretical Spectroscopy Facility 3Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei 230026, China 4Nano-Bio Spectroscopy group and ETSF Scientific Development ...