Abstract
In this paper we investigate the behavior of an Einstein crystal as a reference system in adiabatic switching procedures. We study the canonical massive Nos\'e-Hoover chain (MNHC) dynamics [G. J. Martyna, M. L. Klein, and M. Tuckerman, J. Chem. Phys. 97, 2635 (1992)] and show it can be used to determine Helmholtz free energies within an adiabatic switching procedure. We calculate the Helmotz free energy difference between two different Einstein crystals, each consisting of 100 identical independent harmonic oscillators with different characteristic frequencies by a MNHC molecular dynamics adiabatic switching procedure. The simulations were performed using two different switching functions. Applying the quantitative error analysis of Tsao, Sheu, and Mou [J. Chem. Phys. 101, 2302 (1994)], it is found that systematic errors during the switching process can be estimated quantitatively, allowing a correction of the converged results. The corrected results obtained by adiabatic switching deviate less than 1% from the analytical value. It is observed that quantitative correction of converged results can be avoided by choosing a proper switching function. \textcopyright{} 1996 The American Physical Society.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
