Thursday, February 21, 2013

1302.4904 (Jan H. Los et al.)

Novel ab-initio simulation method for the determination of amorphous

Jan H. Los, Thomas D. Kühne
We present a new and efficient method to determine the structure of disordered systems from \textit{first principles} in agreement with available experimental data. Our approach permits the application of accurate electronic structure calculations within the structure optimisation. The new technique is demonstrated within density functional theory by the calculation of a model of amorphous carbon.
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