Working on a class of materials modelling techniques called electronic coarse graining. The fundamental idea is to replace the electrons of a molecule with a simpler system that is efficient to simulate yet has rich physics, such as a quantum harmonic oscillator (know as a Quantum Drude Oscillator).

This technique has two main advantages: the model is parameterised from the properties of isolated molecules and its dynamics can be sampled using an order N method. Used electronic coarse graining to create a transferable molecular model of water.

Materials
Water

Bibliography
Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed
FS Cipcigan, VP Sokhan, J Crain, GJ Martyna
Journal of Computational Physics 326, 222-233, 2016

Signature properties of water: Their molecular electronic origins
VP Sokhan, AP Jones, FS Cipcigan, J Crain, GJ Martyna
Proceedings of the National Academy of Sciences 112 (20), 6341-6346, 2015

Hydrogen bonding and molecular orientation at the liquid–vapour interface of water
FS Cipcigan, VP Sokhan, AP Jones, J Crain, GJ Martyna
Physical Chemistry Chemical Physics 17 (14), 8660-8669, 2015

Molecular-scale remnants of the liquid-gas transition in supercritical polar fluids
VP Sokhan, A Jones, FS Cipcigan, J Crain, GJ Martyna
Physical Review Letters 115 (11), 117801, 2015

Electronically coarse-grained model for water
A Jones, F Cipcigan, VP Sokhan, J Crain, GJ Martyna
Physical review letters 110 (22), 227801, 2013

Electronically coarse-grained molecular dynamics using quantum Drude oscillators
AP Jones, J Crain, FS Cipcigan, VP Sokhan, M Modani, GJ Martyna
Molecular Physics 111 (22-23), 3465-3477, 2013