3 papers
physics.chem-ph2019
An Efficient Strategy to Generate Atom Connecting Positions
Sky, Zhang, Hai Xiao +1
Atom connecting positions(ACPs) are positions where an atom is connecting to another one or a few atoms, which is needed when constructing final state used in chain-of-state(CoS) m…
physics.chem-ph2019
Efficient Chain-of-States Approach for Locating Transition State via Spherical Optimization
Sky, Zhang, Hai Xiao +1
The Chain-of-states(CoS) methods like nudge elastic band(NEB) method can be used to determine the minimum energy path (MEP) and transition state (TS) between two end local minima.…
cond-mat.mtrl-sci2016
Two-dimensional Halide Perovskites: Tuning Electronic Activities of Defects
Yuanyue Liu, Hai Xiao, William A. Goddard
Two-dimensional (2D) halide perovskites are emerging as promising candidates for nano-electronics and optoelectronics. To realize their full potential, it is important to understan…