| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 4967891 | Journal of Computational Physics | 2016 | 31 Pages |
Abstract
- 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.
Related Topics
Physical Sciences and Engineering
Computer Science
Computer Science Applications
Authors
Flaviu S. Cipcigan, Vlad P. Sokhan, Jason Crain, Glenn J. Martyna,