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Towards an assessment of the accuracy of density functional theory for first principles simulations of water II
E. Schwegler, G. C. Grossman, F. Gygi +1
A series of 20 ps ab initio molecular dynamic simulations of water at ambient density and temperatures ranging from 300 to 450K are presented. Both Car-Parrinello (CP) and Born-Opp…
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…