Phonostat: Thermostatting phonons in molecular dynamics simulations
Thermostat algorithms in a molecular dynamics simulation maintain an average temperature of a system by regulating the atomic velocities rather than the internal degrees of freedom. Herein, we present a “phonostat” algorithm that can regulate the total energy in a given internal degree of freedom. I...
Main Authors: | Raghunathan, Rajamani, Greaney, P. Alex, Grossman, Jeffrey C. |
---|---|
Other Authors: | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
Format: | Article |
Language: | en_US |
Published: |
American Institute of Physics (AIP)
2013
|
Online Access: | http://hdl.handle.net/1721.1/79661 https://orcid.org/0000-0003-1281-2359 |
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