Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed

- Electronic coarse graining unites many-body dispersion and polarisation beyond the dipole limit.
- It consists of replacing the electrons of a molecule using a quantum harmonic oscillator, called a Quantum Drude Oscillator.
- We present the first general implementation of Quantum Drude Oscillators in the molecular dynamics package QDO_MD.
- We highlight the successful construction of a new, transferable molecular model of water: QDO-water.