Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab-initio water with near-zero added cost

no code implementations • 15 Mar 2018 • Daniel C. Elton, Michelle Fritz, M. -V. Fernández-Serra

We show that our method, which we call "monomer PIMD", correctly captures changes in the structure of water found in a full PIMD simulation but at much lower computational cost.

Chemical Physics Soft Condensed Matter Computational Physics