1. Electronically coarse-grained model for water
- Author
-
V. P. Sokhan, Jason Crain, Flaviu Cipcigan, Andrew Jones, and Glenn J. Martyna
- Subjects
Surface (mathematics) ,Physics ,Molecular dynamics ,Quantum harmonic oscillator ,Phase (matter) ,Path integral formulation ,General Physics and Astronomy ,Sampling (statistics) ,Statistical physics ,Polarization (waves) ,Dispersion (water waves) - 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.
- Published
- 2012