2 papers
cond-mat.mes-hall2005
H dissociation over Au-nanowires and the fractional conductance quantum
Pavel Jelinek, Ruben Perez, Jose Ortega +1
The dissociation of H molecules on stretched Au nanowires and its effect on the nanowire conductance are analyzed using a combination of Density Functional (DFT) total energy c…
cond-mat.mtrl-sci2004
A new multi-center approach to the exchange-correlation interactions in ab initio tight-binding methods
P. Jelinek, H. Wang, J. P. Lewis +2
A new approximate method to calculate exchange-correlation contributions in the framework of first-principles tight-binding molecular dynamics methods has been developed. In the pr…