82 citations · 156 across the 3 of their papers we have counts for
4 papers
Spin-Dependent Nonorthogonal Generalized Wannier Functions and their Integration with PAW and Hubbard Corrections in Linear-Scaling DFT
Miguel Escobar Azor, David D. O'Regan, Ali Safavi +3
We present a spin-dependent extension of the non-orthogonal generalized Wannier function (NGWF) formalism within the framework of linear-scaling density functional theory (LS-DFT)…
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…
Electrostatic Interactions in Finite Systems treated with Periodic Boundary Conditions: Application to Linear-Scaling Density Functional Theory
N. D. M. Hine, J. Dziedzic, P. D. Haynes +1
We present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within Density Functional The…
Combining Tight-binding and Molecular dynamics Methods to Model the Behaviour of Metals in the Plastic Regime
Maciej Bobrowski, Jacek Dziedzic, Jaroslaw Rybicki
Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which ar…