Equilibrium sizes and formation energies of small and large Lennard-Jones clusters from molecular dynamics: A consistent comparison to Monte Carlo simulations and density functional theories

2008 ◽  
Vol 129 (23) ◽  
pp. 234506 ◽  
Author(s):  
Jan Julin ◽  
Ismo Napari ◽  
Joonas Merikanto ◽  
Hanna Vehkamäki
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Density Functional ◽  
Lennard Jones ◽  
Formation Energies

Computer Models of Rapid Solidification

1983 ◽  
Vol 21 ◽  
Author(s):  
G. H. Gilmer ◽  
J. Q. Broughton
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Crystal Growth ◽  
Ising Model ◽  
Monte Carlo Simulations ◽  
Rapid Solidification ◽  
Growth Rates ◽  
Maximum Growth ◽  
Computer Models ◽  
Lennard Jones

ABSTRACTWe discuss some recent simulations of crystal growth from the melt at large values of the undercooling. Molecular dynamics studies of the crystallization of a Lennard-Jones liquid and Monte Carlo simulations of the Ising model have together provided information on several aspects, including maximum growth rates, generation of vacancies and other defects, and impurity trapping.

Molecular dynamics, Langevin and hydrid Monte Carlo simulations in a multicanonical ensemble

1996 ◽  
Vol 259 (3-4) ◽  
pp. 321-330 ◽  
Author(s):  
Ulrich H.E. Hansmann ◽  
Yuko Okamoto ◽  
Frank Eisenmenger
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Monte Carlo Simulations

Magnetic Phase Diagram of Transition Metal Doped ZnO from Density Functional Theory Calculations and Monte Carlo Simulations

2010 ◽  
Vol 1260 ◽  
Author(s):  
Sanjeev K. Nayak ◽  
Heike C. Herper ◽  
Peter Entel
Keyword(s):  
Monte Carlo ◽  
Curie Temperature ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Density Functional ◽  
Magnetic Phase Diagram ◽  
Density Functional Theory Calculations ◽  
Antiferromagnetic Coupling ◽  
Doped Zno ◽  
Co Concentrations

AbstractTransition metals doped ZnO are possible candidates for multiferroics. Here, we have investigated the evolution of ferromagnetism due to Co dopants. The magnetic properties have been studied for Co concentrations from 0 to 100% by using ab-initio methods, i.e., KKR Green's function techniques. In order to estimate the Curie temperature we have performed Monte Carlo simulations with ab-initio calculated exchange parameters.From our calculations the onset of ferromagnetism occurs between 5 to 20% of Co depending on the numerical details of KKR method used. For Co concentrations larger than 50% the system is dominated by antiferromagnetic coupling and no Curie temperature can be obtained.

scholarly journals Optimized ensemble Monte Carlo simulations of dense Lennard-Jones fluids

2005 ◽  
Vol 123 (20) ◽  
pp. 204501 ◽  
Author(s):  
Simon Trebst ◽  
Emanuel Gull ◽  
Matthias Troyer
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ensemble Monte Carlo ◽  
Lennard Jones

Magnetic relaxation of xenon‐131 dissolved in benzene. A study by molecular dynamics and Monte Carlo simulations

1993 ◽  
Vol 98 (2) ◽  
pp. 1566-1578 ◽  
Author(s):  
M. Luhmer ◽  
D. van Belle ◽  
J. Reisse ◽  
M. Odelius ◽  
J. Kowalewski ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Magnetic Relaxation
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