Berlin 2012 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 8: Poster: Nanoparticles and Composite Materials
CPP 8.49: Poster
Montag, 26. März 2012, 17:30–20:00, Poster A
Nuclear Quantum Effects of Liquid Water from First Principles by Force Matching — Christopher John1, Thomas Spura1, Scott Habershon2, •David E. Manolopoulos2, and Thomas D. Kühne3 — 1Institute of Physics, Johannes Gutenberg University Mainz, Staudinger Weg 9, D-55128 Mainz, Germany — 2Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford OX1 3QZ, United Kingdom — 3Institute of Physical Chemistry and Center for Computational Sciences, Johannes Gutenberg University Mainz, Staudinger Weg 9, D-55128 Mainz, Germany
We have applied the ring polymer molecular dynamics (RPMD) method [1,2] to investigate the effects of nuclear quantum effects of liquid water from first principles. Due to the fact that direct ab-initio RPMD simulations would be computational far too expensive, a flexible water potential is parameterized on forces from DFT-based Car-Parrinello-like MD simulations [3]. Initial results of RPMD simulations to determine static as well as dynamic properties of liquid water at ambient conditions using the so derived effective potential are presented and the importance of nuclear quantum effects are discussed.
[1] I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 121, 3368 (2004).
[2] B. J. Braams and D. E. Manolopoulos, J. Chem. Phys. 125, 124105 (2006).
[3] T. D. Kühne, M. Krack, F. R. Mohamed and M. Parrinello, Phys. Rev. Lett. 98, 066401 (2007).