Abstract
We propose an extension of replica-exchange Monte Carlo method for canonical ensemble to isothermal–isobaric ensemble as an effective method to search for stable states quickly and widely in complex configuration space. We investigated the efficiency of the new method on a benchmark testing system which consists of 256 Lennard-Jones particles. The new method enables us to shorten dramatically the relaxation time of phase change from liquid structure to crystal structure in comparison with the conventional Monte Carlo method.
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.
