Self consistent direct dynamics studies of interfaces.
To reach the goal of prediction of electrochemical behavior from first principles, it appears increasingly evident that an intermediate stage, between ab initio calculation and Monte Carlo or classical molecular dynamics, will be required. Here we report progress on the development of such an intermediate computational method, using a self consistent tight binding approach, and report some preliminary results on the structure and dynamics of water on the 110 face of rutile titanium dioxide.
Halley
J W
JW
School of Physics and Astronomy, University of Minnesota, Minneapolis 55455, USA.
Lin
Y
Y
Zhuang
M
M