Vectorisation of Monte Carlo Programs for Lattice Models Using Supercomputers

1992 ◽  
pp. 23-51
Author(s):  
David P. Landau
Keyword(s):  
Monte Carlo ◽  
Lattice Models

MONTE CARLO STUDY OF THE SPIN-1/2 HEISENBERG MODEL IN 1, 2, AND 3 DIMENSIONS

1991 ◽  
Vol 05 (13) ◽  
pp. 907-914 ◽  
Author(s):  
RICHARD J. CRESWICK ◽  
CYNTHIA J. SISSON
Keyword(s):  
Monte Carlo ◽  
High Temperature ◽  
Spin Wave ◽  
Heisenberg Model ◽  
Transition Probability ◽  
Lattice Models ◽  
Wave Theory ◽  
Temperature Expansion ◽  
High Temperature Expansion ◽  
Good Agreement

The properties of the spin-1/2 Heisenberg model on 1, 2, and 3-dimensional lattices are calculated using the Decoupled Cell Method of Homma et al., and these results are compared with high temperature and spin-wave expansions, and with other numerical approaches. The DCM has advantages over other Monte Carlo methods currently in wide use in that the transition probability is positive definite, there is no need to introduce an additional imaginary time, or Trotter, dimension, and the acceptance rate for transitions is comparable to that of classical lattice models. We find very good agreement between the DCM and the high temperature expansion in the temperature region where the high temperature expansion is valid, and reasonably good agreement at low temperatures with spin wave theory. The DCM fails for temperatures T < Tc which decreases with the size of the cell.

Monte Carlo simulation of lattice models for macromolecules

1988 ◽  
Vol 7 (6) ◽  
pp. 259-310 ◽  
Author(s):  
Kurt Kremer ◽  
Kurt Binder
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Lattice Models

Monte Carlo simulation of lattice models for macromolecules at high densities

1990 ◽  
Vol 93 (1) ◽  
pp. 837-844 ◽  
Author(s):  
Johannes Reiter ◽  
Thomas Edling ◽  
Tadeusz Pakula
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Lattice Models

Monte carlo studies on equilibrium globular protein folding. I. Homopolymeric lattice models of ?-barrel proteins

Biopolymers ◽  
1987 ◽  
Vol 26 (6) ◽  
pp. 937-962 ◽  
Author(s):  
Andrzej Kolinski ◽  
Jeffrey Skolnick ◽  
Robert Yaris
Keyword(s):  
Monte Carlo ◽  
Protein Folding ◽  
Lattice Models ◽  
Globular Protein ◽  
Monte Carlo Studies

scholarly journals Monte Carlo Studies of Lattice Models: --LJD Lattice, Fine-Grained Lattices and Continuum--

1978 ◽  
Vol 60 (4) ◽  
pp. 941-957 ◽  
Author(s):  
T. Ichimura ◽  
T. Shiotani ◽  
A. Ueda
Keyword(s):  
Monte Carlo ◽  
Lattice Models ◽  
Fine Grained ◽  
Monte Carlo Studies

Effect of topology and molecular occupancy on self-diffusion in lattice models of zeolites—Monte-Carlo simulations

1998 ◽  
Vol 53 (11) ◽  
pp. 2053-2061 ◽  
Author(s):  
Marc-Olivier Coppens ◽  
Alexis T. Bell ◽  
Arup K. Chakraborty
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Lattice Models ◽  
Self Diffusion

scholarly journals A specific set of heterogeneous native interactions yields efficient knotting in protein folding

2021 ◽  
Author(s):  
Joao Especial ◽  
Patricia FN Faisca
Keyword(s):  
Monte Carlo ◽  
Distinctive Feature ◽  
Lattice Models ◽  
Native Structure ◽  
Correct Order ◽  
Contact Formation ◽  
Adopted Model ◽  
Trefoil Knot ◽  
Non Local ◽  
Heterogeneous Interactions

Native interactions are crucial for folding, and non-native interactions appear to be critical for efficiently knotting proteins. Therefore, it is important to understand both their roles in the folding of knotted proteins. It has been proposed that non-native interactions drive the correct order of contact formation, which is essential to avoid backtracking and efficiently self-tie. In this study we ask if non-native interactions are strictly necessary to tangle a protein, or if the correct order of contact formation can be assured by a specific set of native, but otherwise heterogeneous, interactions. In order to address this problem we conducted extensive Monte Carlo simulations of lattice models of proteinlike sequences designed to fold into a pre-selected knotted conformation embedding a trefoil knot. We were able to identify a specific set of heterogeneous native interactions that drives efficient knotting, and is able to fold the protein when combined with the remaining native interactions modeled as homogeneous. This specific set of heterogeneous native interactions is strictly enough to efficiently self-tie. A distinctive feature of these native interactions is that they do not backtrack, because their energies ensure the correct order of contact formation. Furthermore, they stabilize a knotted intermediate state, which is en-route to the native structure. Our results thus show that - at least in the context of the adopted model - non-native interactions are not necessary to knot a protein. However, when they are taken into account into protein energetics it is possible to find specific, non-local non-native interactions that operate as a scaffold that assists the knotting step.

scholarly journals ANALYSIS OF THE OECD/NEA SFR BENCHMARK WITH ANTS REDUCED-ORDER NODAL DIFFUSION SOLVER AND THE SERPENT MONTE CARLO CODE

2021 ◽  
Vol 247 ◽  
pp. 04021
Author(s):  
Marton Szogradi
Keyword(s):  
Monte Carlo ◽  
Lattice Models ◽  
Working Party ◽  
Research Centre ◽  
Monte Carlo Code ◽  
Control Rod ◽  
Reduced Order ◽  
State Present ◽  
Nodal Diffusion ◽  
Full Core

In order to meet modern industrial and scientific demands the Kraken multi-physics platform’s development was recently launched at VTT Technical Research Centre of Finland. The neutronic solver of the framework consists of two calculation chains, providing full core solutions by the Serpent high fidelity code (1) and the AFEN/FENM-based reduced-order diffusion solver called Ants (2) capable of handling square and hexagonal geometries in steady-state. Present work introduces the simulation of a large 3600 MWth Sodium-cooled Fast Reactor (SFR) described within the activities of the Working Party on Scientific Issues of Reactor Systems (WPRS) of OECD. Full-core 3D results were obtained by Serpent for carbide- and oxide-fuel cores, moreover group constants were generated for Ants utilizing 2D super-cell and single assembly infinite lattice models of Serpent. The continuous-energy Monte Carlo method provided the reference results for the verification of the reduced-order method. Implementing the spatially homogenized properties, 3D solutions were obtained by Ants as well for both core configurations. Comparison was made between the various core designs and codes based on reactivity feedbacks (Doppler constant, sodium voiding, control rod worth) considering power distributions. Regarding reactivity sensitivity on geometry, axial fuel- and radial core expansion coefficients were evaluated as well.

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