Erratum: “A new Monte Carlo method for getting the density of states of atomic cluster systems” [J. Chem. Phys. 135, 144109 (2011)]

2011 ◽  
Vol 135 (22) ◽  
pp. 229901 ◽  
Author(s):  
J.-M. Soudan ◽  
M. Basire ◽  
J.-M. Mestdagh ◽  
C. Angelié
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Density Of States ◽  
Chem Phys ◽  
Atomic Cluster ◽  
Cluster Systems

scholarly journals A new Monte Carlo method for getting the density of states of atomic cluster systems

2011 ◽  
Vol 135 (14) ◽  
pp. 144109 ◽  
Author(s):  
J.-M. Soudan ◽  
M. Basire ◽  
J.-M. Mestdagh ◽  
C. Angelié
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Density Of States ◽  
Atomic Cluster ◽  
Cluster Systems

scholarly journals Simulations of long time scale dynamics using the dimer method

2001 ◽  
Vol 677 ◽  
Author(s):  
Graeme Henkelman ◽  
Hannes Jónsson
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Transition State ◽  
Time Scale ◽  
Transition State Theory ◽  
Kinetic Monte Carlo ◽  
Chem Phys ◽  
State Theory ◽  
Kinetic Monte Carlo Method ◽  
Long Time

We have carried out long time scale simulations where the “dimer method” [G. Henkelman and H. Jónsson, J. Chem. Phys. 111, 7010 (1999)] is used to find the mechanism and estimate the rate of transitions within harmonic transition state theory and time is evolved by using the kinetic Monte Carlo method. Unlike traditional applications of kinetic Monte Carlo, the atoms are not assigned to lattice sites and a list of all possible transitions does not need to be specified beforehand. Rather, the relevant transitions are found on the y during the simulation. An application to the diffusion and island formation of Al adatoms on an Al(100) surface is presented.

scholarly journals Accelerated rare event sampling

2016 ◽  
Vol 27 (04) ◽  
pp. 1650041 ◽  
Author(s):  
David Yevick
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Density Of States ◽  
Transition Matrix ◽  
Rare Event ◽  
Sampling Procedure ◽  
Parameter Range

A sampling procedure for the transition matrix Monte Carlo method is introduced that generates the density of states function over a wide parameter range with minimal coding effort.

Monte Carlo method for computing density of states and quench probability of potential energy and enthalpy landscapes

2007 ◽  
Vol 126 (19) ◽  
pp. 194103 ◽  
Author(s):  
John C. Mauro ◽  
Roger J. Loucks ◽  
Jitendra Balakrishnan ◽  
Srikanth Raghavan
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Potential Energy ◽  
Density Of States

scholarly journals An improved Monte Carlo method for direct calculation of the density of states

2003 ◽  
Vol 119 (18) ◽  
pp. 9406-9411 ◽  
Author(s):  
M. Scott Shell ◽  
Pablo G. Debenedetti ◽  
Athanassios Z. Panagiotopoulos
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Density Of States ◽  
Direct Calculation

DENSITY-OF-STATES MONTE CARLO METHOD FOR SIMULATION OF TWO-DIMENSIONAL RANDOM BOND POTTS MODEL

2004 ◽  
Vol 18 (17n19) ◽  
pp. 2745-2751
Author(s):  
YOU YU ◽  
HE-PING YING ◽  
QING-HU CHEN ◽  
ZHENG-QUAN PAN
Keyword(s):  
Phase Transition ◽  
Monte Carlo ◽  
Monte Carlo Method ◽  
Thermodynamic Properties ◽  
Density Of States ◽  
Potts Model ◽  
Bimodal Distribution ◽  
The Self ◽  
Two Dimensional ◽  
Finite Lattices

Softening of the phase transition and critical phenomena for the 2D random-bond Potts ferromagnet is investigated by using the density-of-states Monte Carlo method to calculate the thermodynamic properties with a variety of the quenched bond-randomness characterized by a disorder amplitude r=Ks/Kw. The numerical results show that the crossover from the 1st- to 2nd-order transition was induced at finite lattices for the self-dual bimodal distribution.

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