43 citations · 175 across the 9 of their papers we have counts for
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cond-mat.mtrl-sci2012
Non-adiabatic molecular dynamics simulation for carrier transport in a molecular monolayer
Junfeng Ren, Nenad Vukmirovic, Lin-Wang Wang
We present a new approach to carry out non-adiabatic molecular dynamics to study the carrier mobility in an organic monolayer. This approach allows the calculation of a 4802 atom s…
cond-mat.mtrl-sci2010★ 18 cited
Overlapping fragments method for electronic structure calculation of large systems
Nenad Vukmirović, Lin-Wang Wang
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually…