AI Article Synopsis
- The text outlines the creation and use of a molecular dynamics method that maintains a constant temperature by merging a specific thermostat with an advanced molecular dynamics framework.
- It emphasizes the development of a new integration approach for this method, which is evaluated through the lens of mathematical formulations related to system dynamics.
- Testing on silicon and silicon carbide demonstrates that the new integration method reliably preserves stability without noticeable error over time, even while managing temperature.
Article Abstract
We discuss the development and implementation of a constant temperature (NVT) molecular dynamics scheme that combines the Nosé-Hoover chain thermostat with the extended Lagrangian Born-Oppenheimer molecular dynamics (BOMD) scheme, using a linear scaling density functional theory (DFT) approach. An integration scheme for this canonical-ensemble extended Lagrangian BOMD is developed and discussed in the context of the Liouville operator formulation. Linear scaling DFT canonical-ensemble extended Lagrangian BOMD simulations are tested on bulk silicon and silicon carbide systems to evaluate our integration scheme. The results show that the conserved quantity remains stable with no systematic drift even in the presence of the thermostat.
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| http://dx.doi.org/10.1088/1361-648X/aa810d | DOI Listing |
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