111 citations · 111 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2015
A simple Chain-of-States method in acceleration space for the efficient location of Minimum Energy Paths
E. R. Hernandez, C. P. Herrero, J. M. Soler
We describe a robust and efficient chain-of-states method for computing Minimum Energy Paths~(MEPs) associated to barrier-crossing events in poly-atomic systems. The path is parame…
cond-mat.str-el2012★ 111 cited
Recovering hidden Bloch character: Unfolding Electrons, Phonons, and Slabs
P. B. Allen, T. Berlijn, D. A. Casavant +1
For a quantum state, or classical harmonic normal mode, of a system of spatial periodicity "R", Bloch character is encoded in a wavevector "K". One can ask whether this state has p…