Electronically coarse-grained model for water
A. Jones, F. Cipcigan, V. P. Sokhan, J. Crain, and G. J. Martyna
Accepted
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 non-ambient state points and to the free water surface. The effects of dispersion and polarization are fully separable and are found to be significant.