Variational principles for describing chemical reactions: Condensed reactivity indices
Two recent papers [P. W. Ayers and R. G. Parr, J. Am. Chem. Soc. 122, 2010 (2000); 123, 2007 (2001)] have shown how variational principles for the energy may be used to derive and elucidate the signif...
Two recent papers [P. W. Ayers and R. G. Parr, J. Am. Chem. Soc. 122, 2010 (2000); 123, 2007 (2001)] have shown how variational principles for the energy may be used to derive and elucidate the signif...
Puddle-skimming: An efficient sampling of multidimensional configuration space
We examine the effectiveness of a simple method for surmounting energy barriers and enhancing the exploration of configuration space in Monte Carlo (MC) and molecular dynamics (MD) simulations. Propos...
We examine the effectiveness of a simple method for surmounting energy barriers and enhancing the exploration of configuration space in Monte Carlo (MC) and molecular dynamics (MD) simulations. Propos...
Density-of-states Monte Carlo method for simulation of fluids
J. Chem. Phys. 116, 8745 (2002); doi:10.1063/1.1463055
Issue Date: 22 May 2002
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A Monte Carlo method based on a density-of-states sampling is proposed for study of arbitrary statistical mechanical ensembles in a continuum. A random walk in the two-dimensional space of particle number and energy is used to estimate the density of states of the system; this density of states is continuously updated as the random walk visits individual states. The validity and usefulness of the method are demonstrated by applying it to the simulation of a Lennard-Jones fluid. Results for its thermodynamic properties, including the vapor–liquid phase coexistence curve, are shown to be in good agreement with high-accuracy literature data. ©2002 American Institute of Physics.
| History: | Received 6 November 2001; accepted 30 January 2002 |
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http://link.aip.org/link/?JCPSA6/116/8745/1 |
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0021-9606 (print)
1089-7690 (online)
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