346 citations · 943 across the 10 of their papers we have counts for
10 papers
Strategies for improving the efficiency of quantum Monte Carlo calculations
R. M. Lee, G. J. Conduit, N. Nemec +2
We describe a number of strategies for minimizing and calculating accurately the statistical uncertainty in quantum Monte Carlo calculations. We investigate the impact of the sampl…
Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules
Norbert Nemec, Michael D. Towler, R. J. Needs
We study the efficiency, precision and accuracy of all-electron variational and diffusion quantum Monte Carlo calculations using Slater basis sets. Starting from wave functions gen…
Diffusion Monte Carlo: Exponential scaling of computational cost for large systems
Norbert Nemec
The computational cost of a Monte Carlo algorithm can only be meaningfully discussed when taking into account the magnitude of the resulting statistical error. Aiming for a fixed e…
Charge Transport in Disordered Graphene-Based Low Dimensional Materials
Alessandro Cresti, Norbert Nemec, Blanca Biel +4
Two-dimensional graphene, carbon nanotubes and graphene nanoribbons represent a novel class of low dimensional materials that could serve as building blocks for future carbon-based…
Diffusion and localization in carbon nanotubes and graphene nanoribbons
Norbert Nemec, Klaus Richter, Gianaurelio Cuniberti
We study transport length scales in carbon nanotubes and graphene ribbons under the influence of Anderson disorder. We present generalized analytical expressions for the density of…
Modeling extended contacts to nanotube and graphene devices
Norbert Nemec, David Tomanek, Gianaurelio Cuniberti
Carrier injection into carbon nanotubes and graphene nanoribbons, contacted by a metal coating over an arbitrary length, is studied by various means: Minimal models allow for exact…