scholarly journals Reply to: ‘‘Comment on ‘Water–water and water–ion potential functions including terms for many‐body effects,’ T. P. Lybrand and P. Kollman, J. Chem. Phys. 83, 2923 (1985) and on ‘Calculation of free energy changes in ion–water clusters using nonadditive potential and the Monte Carlo methods,’ P. Cieplak, T. P. Lybrand, and P. Kollman, J. Chem. Phys. 86, 6393 (1987)’’

1988 ◽  
Vol 88 (12) ◽  
pp. 8017-8017 ◽  
Author(s):  
Peter Kollman ◽  
Terry Lybrand ◽  
Piotr Cieplak
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Monte Carlo Methods ◽  
Water Clusters ◽  
Chem Phys ◽  
Potential Functions ◽  
Many Body ◽  
Many Body Effects

scholarly journals QUANTUM MONTE CARLO METHODS FOR NUCLEI AT FINITE TEMPERATURE

2001 ◽  
Vol 15 (10n11) ◽  
pp. 1447-1462 ◽  
Author(s):  
Y. ALHASSID
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Methods ◽  
Finite Temperature ◽  
Quantum Monte Carlo ◽  
Configuration Spaces ◽  
Many Body ◽  
Level Densities ◽  
Sign Problem ◽  
Quantum Monte Carlo Methods ◽  
Nuclear Shell

We discuss finite temperature quantum Monte Carlo methods in the framework of the interacting nuclear shell model. The methods are based on a representation of the imaginary-time many-body propagator as a superposition of one-body propagators describing non-interacting fermions moving in fluctuating auxiliary fields. Fermionic Monte Carlo calculations have been limited by a "sign" problem. A practical solution in the nuclear case enables realistic calculations in much larger configuration spaces than can be solved by conventional methods. Good-sign interactions can be constructed for realistic estimates of certain nuclear properties. We present various applications of the methods for calculating collective properties and level densities.

Many‐body effects in tetrahedral water clusters

1988 ◽  
Vol 89 (4) ◽  
pp. 2149-2159 ◽  
Author(s):  
Kersti Hermansson
Keyword(s):  
Water Clusters ◽  
Many Body ◽  
Many Body Effects

scholarly journals Monte Carlo Calculations of Effective Surface Tension for Small Clusters

1996 ◽  
Vol 49 (2) ◽  
pp. 425 ◽  
Author(s):  
Barbara N Hale
Keyword(s):  
Surface Tension ◽  
Monte Carlo ◽  
Free Energy ◽  
Water Clusters ◽  
Bulk Liquid ◽  
Effective Surface ◽  
Pair Potentials ◽  
Excess Surface ◽  
Metropolis Monte Carlo ◽  
Small Clusters

In this study we have calculated configurational Helmholtz free energy differences between n and n – 1 molecule water clusters and nand n – 1 atom argon clusters using classical effective atom-atom pair potentials and the Bennett–Metropolis Monte Carlo technique. When plotted versus n–1/ 3 the slope of the free energy differences yields an effective surface tension, σ. It is found that these slopes display a universal (material independent) property related to the excess surface entropy / κ per molecule (or atom), Ω. For most materials (in the bulk liquid state) the latter quantity is about 2. The results indicate that clusters as small as n = 10 display bulk surface free energy properties. The temperature dependence of the effective surface tension for the model water clusters is also investigated and is consistent with a simple scaled form, σ / κTρ2/3liquid ≈ Ω(Tc /T – 1), where Tc = 647 K and Ω = 1�9.

Monte Carlo methods for the study of cation ordering in minerals

2001 ◽  
Vol 65 (2) ◽  
pp. 221-248 ◽  
Author(s):  
M. C. Warren ◽  
M. T. Dove ◽  
E. R. Myers ◽  
A. Bosenick ◽  
E. J. Palin ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Long Range ◽  
Monte Carlo Methods ◽  
Disordered Systems ◽  
Short Range ◽  
Short Range Order ◽  
Parallel Computers ◽  
Cation Ordering

AbstractThis paper reviews recent applications of Monte Carlo methods for the study of cation ordering in minerals. We describe the program Ossia99, designed for the simulation of complex ordering processes and for use on parallel computers. A number of applications for the study of long-range and short-range order are described, including the use of the Monte Carlo methods to compute quantities measured in an NMR experiment. The method of thermodynamic integration for the determination of the free energy is described in some detail, and several applications of the method to determine the thermodynamics of disordered systems are outlined.

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