7 citations · 7 across the 3 of their papers we have counts for
4 papers
Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding
William Dawson, Stephan Mohr, Laura E. Ratcliff +2
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems…
Pseudo-Fragment Approach for Extended Systems Derived from Linear-Scaling DFT
Laura E. Ratcliff, Luigi Genovese
We present a computational approach which is tailored for reducing the complexity of the description of extended systems at the density functional theory level. We define a recipe…
Accurate, Large-Scale and Affordable Hybrid-PBE0 Calculations with GPU-Accelerated Supercomputers
Laura E. Ratcliff, A. Degomme, José A. Flores-Livas +2
Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding - when not out…
Ab initio calculations of the optical absorption spectra of C60-conjugated polymer hybrids
Laura E. Ratcliff, Peter D. Haynes
A recently developed linear-scaling density-functional theory (LS-DFT) formalism is used to calculate optical absorption spectra of hybrids of C60 and the conjugated polymers poly(…