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Cited by 1,174 publications
(522 citation statements)
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“…All the simulations use a canonical ensemble (NVT) to maintain the desired temperature. The Nose thermostat 49 is used with the default mass value as implemented in VASP.…”
Section: E Computational Detailsmentioning
confidence: 99%
“…All the simulations use a canonical ensemble (NVT) to maintain the desired temperature. The Nose thermostat 49 is used with the default mass value as implemented in VASP.…”
Section: E Computational Detailsmentioning
confidence: 99%
“…It is well known that it is necessary to generalize basic Nosé-Hoover dynamics [1,8,9] to thermostats such as the Nosé-Hoover chain [32,37] in order to produce correct constant-temperature averages for systems such as the harmonic oscillator.…”
Section: Kusnezov Tensor Becomesmentioning
confidence: 99%
“…In condensed matter studies, there are many situations in which molecular dynamics simulation at constant-temperature [1][2][3] is needed. For example, this occurs when magnetic systems are modelled in terms of classical spins [4][5][6][7].…”
Section: Introductionmentioning
confidence: 99%
See 1 more Smart Citation
“…The MD simulations are performed based on Brenner's second generation reactive empirical bond order (REBO) potential, 29 which has been widely used to study the mechanical behavior of carbon materials. First, the SWCNT is fully relaxed at T=600 K under a Nosé-Hoover thermostat, which can give a real canonical ensemble with correct fluctuations [30][31][32][33] for 200 ns. Then, the interaction with the thermostat is switched off after the system enters a thermal equilibrium state.…”
Section: Methodsmentioning
confidence: 99%