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20012026
most citedAccurate ionic forces and geometry optimisation in linear scaling density-functional theory with local orbitals

86 citations · 344 across the 8 of their papers we have counts for

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Showing 2011 · physics.comp-phShow all

2 papers · 2 filters

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★ 74 cited

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…