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: | , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Institute of Physics (AIP)
2013
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| Online Access: | http://hdl.handle.net/1721.1/79661 https://orcid.org/0000-0003-1281-2359 |