550 citations · 2.9k across the 35 of their papers we have counts for
4 papers · 1 filter
Scalable Parallel Numerical Methods and Software Tools for Material Design
E. Bylaska, S. Khon, S. Baden +4
A new method of solution to the local spin density approximation to the electronic Schrödinger equation is presented. The method is based on an efficient, parallel, adaptive multig…
Packing Transitions in Nanosized Li Clusters
Ming Wen Sung, Ryoichi Kawai, John H. Weare
Packing transitions in the lowest energy structures of Li clusters as a function of size have been identified via simulated annealing. For N>21, the large character of Li leads…
C20: Fulleren, Bowl or Ring? New Results from Coupled-Cluster Calculations
Peter R. Taylor, Eric Bylaska, John H. Weare +1
Contrary to recent experimental evidence suggesting that the monocyclic ring is the most stable 20-atom carbon species, highly accurate calculations convincingly predict that the s…
Li as a pseudorotating planar cluster
Ryoichi Kawai, Joseph F. Tombrello, John H. Weare
A pseudorotating state of Li observed in a recent EPR experiment is investigated using the local density functional method. The calculated isotropic spin population indicates t…