Phys. Rev. Lett. 101, 017801 (2008) [4 pages]Nuclear Quantum Effects in WaterReceived 25 March 2008; published 1 July 2008 A path-integral Car-Parrinello molecular dynamics simulation of liquid water and ice is performed. It is found that the inclusion of nuclear quantum effects systematically improves the agreement of first-principles simulations of liquid water with experiment. In addition, the proton momentum distribution is computed utilizing a recently developed open path-integral molecular dynamics methodology. It is shown that these results are in good agreement with experimental data. © 2008 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.101.017801
DOI:
10.1103/PhysRevLett.101.017801
PACS:
61.20.Ja, 71.15.Pd
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.