Establishing uniform acceptance in force biased Monte Carlo simulations

Journal of Chemical Theory and Computation

Volumn 8, Issue 6, 2012, Pages 1865-1869

  Neyts, E C ^a   Thijsse, B J ^b   Mees, M J ^c,d   Bal, K M ^a   Pourtois, G ^a,d  

^a UNIVERSITY OF ANTWERP   (Belgium)

^b DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

^c UNIVERSITY OF LEUVEN   (Belgium)

^d IMEC   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84862161172     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct2008268     Document Type: Article

References (13)

1. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: New York, 2003.
2. Frenkel, D.; Smit, B. Understanding Molecular Simulation; Academic Press: San Diego, CA, 2002.
3. Voter, A. F.; Montalenti, F.; Germann, T. C. Extending the time scale in atomistic Simulation of materials Annu. Rev. Mater. Res. 2002, 32, 321-346
4. Rao, M.; Pangali, C.; Berne, B. J. Force bias monte-carlo simulation of water-methodology, optimization and comparison with molecular-dynamics Mol. Phys. 1979, 37, 1773-1798
5. Pangali, C.; Rao, M.; Berne, B. J. Novel monte-carlo scheme for simulating water and aqueous-solutions Chem. Phys. Lett. 1978, 55, 413-417
6. Timonova, M.; Groenewegen, J.; Thijsse, B. J. Modeling diffusion and phase transitions by a uniform-acceptance force-bias Monte Carlo method Phys. Rev. B 2010, 81, 144107
7. Neyts, E. C.; Bogaerts, A. Numerical Study of the Size-Dependent Melting Mechanisms of Nickel Nanoclusters J. Phys. Chem. C 2009, 113, 2771-2776
8. Neyts, E. C.; Shibuta, Y.; van Duin, A. C. T.; Bogaerts, A. Catalyzed Growth of Carbon Nanotube with Definable Chirality by Hybrid Molecular Dynamics-Force Biased Monte Carlo Simulations ACS Nano 2010, 4, 6665-6672
9. Neyts, E. C.; van Duin, A. C. T.; Bogaerts, A. Changing Chirality during Single-Walled Carbon Nanotube Growth: A Reactive Molecular Dynamics/Monte Carlo Study J. Am. Chem. Soc. 2011, 133, 17225-17231
10. Dereli, G. Mol. Simul. 1992, 8, 351-360
11. Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H.; Teller, E. Equation of State Calculations by Fast Computing Machines J. Chem. Phys. 1953, 21, 1087-1092
12. Mees, M. J.; Pourtois, G.; Neyts, E. C.; Stesmans, A. A Uniform-Acceptance Force-Bias Monte Carlo Method with Time Scale to Study Solid-State Diffusion Phys. Rev. B 2012, 85, 134301
13. Goldman, S. A simple new way to help speed up Monte Carlo convergence rates: Energy-scaled displacement Monte Carlo J. Chem. Phys. 1983, 79, 3938-3947