NHC NS: Difference between revisions
No edit summary |
No edit summary |
||
| (6 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
{DISPLAYTITLE:NHC_NS}} | {{DISPLAYTITLE:NHC_NS}} | ||
{{TAGDEF|NHC_NS|[integer] | {{TAGDEF|NHC_NS|[integer] 1 {{!}} 3 {{!}} 7|1}} | ||
Description: The number of subdivisions of each RESPA step used in the integration step used in propagation of thermostat variables in [[Nose-Hoover-chain thermostat|Nosé-Hoover–chain (NHC) thermostat]]. | Description: The number of subdivisions of each RESPA step used in the integration step used in propagation of thermostat variables in [[Nose-Hoover-chain thermostat|Nosé-Hoover–chain (NHC) thermostat]]. | ||
---- | ---- | ||
The RESPA steps used in in propagation of thermostat variables in [[Nose-Hoover-chain thermostat|Nosé-Hoover–chain (NHC) thermostat]] are treated by Suzuki-Yoshida scheme, whereby each step is subdivided further into {{TAG|NHC_NS}} parts. First, fourth, and sixth order schemes with | The RESPA steps used in in propagation of thermostat variables in [[Nose-Hoover-chain thermostat|Nosé-Hoover–chain (NHC) thermostat]] are treated by Suzuki-Yoshida scheme<ref>[https://pubs.aip.org/aip/jmp/article/26/4/601/227573/Decomposition-formulas-of-exponential-operators M. Suzuki, J. Math. Phys. 26, 601 (1985).]</ref><ref>[https://www.sciencedirect.com/science/article/abs/pii/0375960190900923 H. Yoshida, Phys. Lett. A 150, 262 (1990).]</ref>, whereby each step is subdivided further into {{TAG|NHC_NS}} parts. First, fourth, and sixth order schemes with, 1, 3, and 7 steps, respectively, are supported. | ||
Latest revision as of 13:06, 6 November 2023
NHC_NS = [integer] 1 | 3 | 7
Default: NHC_NS = 1
Description: The number of subdivisions of each RESPA step used in the integration step used in propagation of thermostat variables in Nosé-Hoover–chain (NHC) thermostat.
The RESPA steps used in in propagation of thermostat variables in Nosé-Hoover–chain (NHC) thermostat are treated by Suzuki-Yoshida scheme[1][2], whereby each step is subdivided further into NHC_NS parts. First, fourth, and sixth order schemes with, 1, 3, and 7 steps, respectively, are supported.
Related tags and articles
NHC_PERIOD, NHC_NRESPA, NHC thermostat