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On the feasibility of ab initio
electronic structure calculations for Cu using a single s
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The accuracy of a single s-orbital representation of Cu towards enabling multi-thousand atom
ab initio calculations of electronic structure is evaluated in this work. If an electrostatic compensation charge of 0.3 electron per atom is used in this basis representation, the electronic transmission in bulk and nanocrystalline
Cu can be made to compare accurately to that obtained with a Double Zeta Polarized basis set. The use of this representation is analogous to the use of single band effective mass representation for semiconductor electronic structure. With a basis of just one s-orbital per Cu atom, the representation is extremely computationally efficient and can be used to provide much needed
insight into electronic transport in nanocrystalline
interconnects at realistic dimensions of several thousand atoms.
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