358 citations · 2.5k across the 53 of their papers we have counts for
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physics.chem-ph2019★ 27 cited
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…
cond-mat.mtrl-sci2019★ 7 cited
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…