[institut] SCL seminar: Overlapping fragments method for electronic structure calculations of large semiconducting systems, Nenad Vukmirovic, petak 14. jun u 14:00

[Darko Tanaskovic]

Поштоване колегинице и колеге,

Позивам вас на SCL семинар који ће у петак 14. јуна 2013. године у 
14:00 у читаоници Института за физику да одржи Ненад Вукмировић (SCL, 
Институт за физику у Београду). Наслов семинара је:


Overlapping fragments method for electronic structure calculations of 
large semiconducting systems

Abstract:

We present a method for the calculation of the electronic structure of 
semiconducting systems that contain tens of thousands of atoms. The 
method is based on the division of the system into mutually overlapping 
fragments and the representation of the single-particle Hamiltonian in 
the basis of eigenstates of these fragments. In practice, for the range 
of the system size that we studied (up to tens of thousands of atoms), 
the dominant part of the calculation scales linearly with the size of 
the system when all the states within a fixed energy interval are 
required [1].

The method was then applied to calculate the electronic states in 
disordered semiconducting polymers. We find that the hole states are 
localized due to the fluctuations of the electrostatic potential and not 
by the breaks in the conjugation of the polymer chain. The tail of the 
density of hole states exhibits an exponentially decaying behavior [2].

[1] N. Vukmirović and L.-W. Wang, J. Chem. Phys. 134, 094119 (2011).
[2] N. Vukmirović and L.-W. Wang, J. Phys. Chem. B 115, 1792 (2011).


Срдачан поздрав,
Дарко Танасковић