Crystal structure and pair potentials: A molecular-dynamics study

By Michele Parrinello, A. Rahman. 1980

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

1. L. Vočadlo
2. Dario Alfè
3. G. D. Price
4. Michael J. Gillan
5. Micael J. T. Oliveira
6. Johannes Flick
7. David A. Strubbe
8. N. Tancogne-Dejean

Citations in the corpus

• The properties of iron under core conditions from first principles calculations (2003, methodology): “Both the particle positions and the volume of the system, or simulation box, can be used as dynamical variables, as is described in detail in Parrinello and Rahman (1980) .”
• Cooperative insertion of CO2 in diamine-appended metal-organic frameworks (2015, unknown): “The system is equilibrated using a Parrinello–Rahman barostat and a Langevin thermostat with a time step of 0.5 fs (refs 47, 48).”