Electronically Coarse-Grained Model for Water
Abstract
We introduce an electronically coarse-grained description of water representing all long range, many-body electronic responses via an embedded quantum oscillator. Leading-order response coefficients and gas phase electrostatic moments are exactly reproduced. Molecular dynamics, using electronic path integral sampling, shows that this framework is sufficient for a realistic liquid to emerge naturally with transferability extending further to nonambient state points and to the free water surface. The model allows the strength of many-body dispersion and polarization to be adjusted independently and these are found to have significant effects on the condensed phase.
- Publication:
-
Physical Review Letters
- Pub Date:
- May 2013
- DOI:
- 10.1103/PhysRevLett.110.227801
- Bibcode:
- 2013PhRvL.110v7801J
- Keywords:
-
- 61.20.Ja;
- 31.15.xk;
- 61.25.Em;
- Computer simulation of liquid structure;
- Path-integral methods;
- Molecular liquids