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Showing 2011 · physics.comp-phShow all
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physics.comp-ph2011★ 82 cited
Minimal parameter implicit solvent model for ab initio electronic structure calculations
Jacek Dziedzic, Hatem H. Helal, Chris-Kriton Skylaris +2
We present an implicit solvent model for ab initio electronic structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson eq…
physics.comp-ph2011★ 32 cited
Automated quantum conductance calculations using maximally-localised Wannier functions
Matthew Shelley, Nicolas Poilvert, Arash A Mostofi +1
A robust, user-friendly, and automated method to determine quantum conductance in disordered quasi-one-dimensional systems is presented. The scheme relies upon an initial density-…