Mark E. Tuckerman, Michele Parrinello
The Journal of Chemical Physics
A formalism for treating long range forces on surfaces was introduced. This technique was demonstrated to yield accurate and computationally efficient treatments of both model and realistic surfaces. The method yielded more accurate energetics than the standard supercell approximation and was a factor of 2-3 times more efficient as methods involving the explicit solution of the Poisson equation.
Mark E. Tuckerman, Michele Parrinello
The Journal of Chemical Physics
Mark E. Tuckerman, Bruce J. Berne, et al.
The Journal of Chemical Physics
Mark E. Tuckerman, José Alejandre, et al.
Journal of Physics A: Mathematical and General
Ramkumar V. Vadali, Yan Shi, et al.
Journal of Computational Chemistry