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physics.comp-ph2015★ 36 cited
Linear-scaling time-dependent density-functional theory (TDDFT) beyond the Tamm-Dancoff approximation: obtaining efficiency and accuracy with in situ optimised local orbitals
Tim J. Zuehlsdorff, Nicholas D. M. Hine, Mike C. Payne +1
We present a solution of the full TDDFT eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying…
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…