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Optimized Non-Orthogonal Localized Orbitals for Electronic Structure Calculations: Improved Linear Scaling Quantum Monte Carlo
F. A. Reboredo, A. J. Williamson
We derive an automatic procedure for generating a set of highly localized, non-orthogonal orbitals for linear scaling quantum Monte Carlo calculations. We demonstrate the advantage…
Optical properties of silicon nanoparticles in the presence of water: A first principles theoretical analysis
David Prendergast, Jeffrey C. Grossman, Andrew J. Williamson +2
We investigate the impact of water, a polar solvent, on the optical absorption of prototypical silicon clusters with oxygen passivation. We approach this complex problem by assessi…
The Structure and Stokes Shift of Hydrogenated Silicon Nanoclusters
Lucas Wagner, Aaron Puzder, Andrew Williamson +5
We evaluate the optical gap and Stokes shift of several candidate 1 nm silicon nanocrystal structures using density functional and quantum Monte Carlo (QMC) methods. We find that t…