Various extensions of the tanh-function method and their implementations for finding explicit travelling wave solutions to nonlinear partial differential equations (PDEs) have bee...
We present wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with othe...
Arash A. Mostofi, Jonathan R. Yates, Young-Su Lee,...
A scalable parallel algorithm has been designed to perform multimillion-atom molecular dynamics (MD) simulations, in which first principlesbased reactive force fields (ReaxFF) des...
Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, ...
A scalable parallel algorithm has been designed to study long-time dynamics of many-atom systems based on the nudged elastic band method, which performs mutually constrained molec...
We examine parallel algorithms for molecular dynamics simulations involving long-range induction interactions. The algorithms are tested by performing molecular dynamics simulatio...