158 citations · 423 across the 4 of their papers we have counts for
4 papers
NECI: N-Electron Configuration Interaction with emphasis on state-of-the-art stochastic methods
Kai Guther, Robert J. Anderson, Nick S. Blunt +22
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonia…
Unbiasing the initiator approximation in Full Configuration Interaction Quantum Monte Carlo
Khaldoon Ghanem, Alexander Y. Lozovoi, Ali Alavi
We identify and rectify a crucial source of bias in the initiator FCIQMC algorithm. Non-initiator determinants (i.e. determinants whose population is below the initiator threshold)…
Boron in copper: a perfect misfit in the bulk and cohesion enhancer at a grain boundary
A. Y. Lozovoi, A. T. Paxton
Our ab initio study suggests that boron segregation to the Sigma 5(310)[001] grain boundary should strengthen the boundary up to 1.5 ML coverage (15.24 at/nm^2). The maximal effect…
Structural and chemical embrittlement of grain boundaries by impurities: a general theory and first principles calculations for copper
A. Y. Lozovoi, A. T. Paxton, M. W. Finnis
First principles calculations of the Sigma 5 (310)[001] symmetric tilt grain boundary in Cu with Bi, Na, and Ag substitutional impurities provide evidence that in the phenomenon of…