Abstract:
As opposed to the common treatment in molecular dynamics where nuclei are handled by classical mechanics, quantum effects of nuclei can be non-negligible in many systems, including water at room temperature. Such quantum effect is reflected in the single particle density matrix of the nuclei, which can be computed via Feynman's path integral theory along the imaginary time axis. In this talk, we analyze the single particle density matrix of protons (nuclei of hydrogen atoms) in various phases of ice under high pressure, which reveals the correlated nature of proton tunneling. (Joint work with Roberto Car, Joseph A. Morrone, and Michele Parrinello) |