期刊
JOURNAL OF CHEMICAL PHYSICS
卷 142, 期 15, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4917546
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资金
- US Department of Energy (DOE) through the LANL/LDRD Program
- US Department of Energy (DOE) Office of Basic Energy Sciences [LANL2014E8AN]
- National Nuclear Security Administration of the U.S. DOE [DE-AC52-06NA25396]
Extended Lagrangian Born-Oppenheimer molecular dynamics is developed and analyzed for applications in canonical (NVT) simulations. Three different approaches are considered: the Nose and Andersen thermostats and Langevin dynamics. We have tested the temperature distribution under different conditions of self-consistent field (SCF) convergence and time step and compared the results to analytical predictions. We find that the simulations based on the extended Lagrangian Born-Oppenheimer framework provide accurate canonical distributions even under approximate SCF convergence, often requiring only a single diagonalization per time step, whereas regular Born-Oppenheimer formulations exhibit unphysical fluctuations unless a sufficiently high degree of convergence is reached at each time step. The thermostated extended Lagrangian framework thus offers an accurate approach to sample processes in the canonical ensemble at a fraction of the computational cost of regular Born-Oppenheimer molecular dynamics simulations. (C) 2015 AIP Publishing LLC.
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