Average square atomic displacement: A comparison of the lattice-dynamics, molecular-dynamics, and Monte Carlo results

1986 ◽  
Vol 33 (4) ◽  
pp. 2158-2162 ◽  
Author(s):  
Gernot A. Heiser ◽  
Ramesh C. Shukla ◽  
E. R. Cowley
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Lattice Dynamics ◽  
Atomic Displacement

Ionic solids at elevated temperatures and/or high pressures: lattice dynamics, molecular dynamics, Monte Carlo and ab initio studies

2000 ◽  
Vol 2 (6) ◽  
pp. 1099-1111 ◽  
Author(s):  
Neil L. Allan ◽  
Gustavo D. Barrera ◽  
John A. Purton ◽  
Chris E. Sims ◽  
Mark B. Taylor
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Ab Initio ◽  
Lattice Dynamics ◽  
High Pressures ◽  
Elevated Temperatures ◽  
Ionic Solids

Numerical Methods for the Kinetic Theory of Fluids

2018 ◽  
Author(s):  
Sauro Succi
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Numerical Methods ◽  
Kinetic Theory ◽  
Computational Efficiency ◽  
Lattice Boltzmann ◽  
Direct Simulation Monte Carlo ◽  
Particle Methods ◽  
Direct Simulation ◽  
Simulation Monte Carlo

This chapter provides a bird’s eye view of the main numerical particle methods used in the kinetic theory of fluids, the main purpose being of locating Lattice Boltzmann in the broader context of computational kinetic theory. The leading numerical methods for dense and rarified fluids are Molecular Dynamics (MD) and Direct Simulation Monte Carlo (DSMC), respectively. These methods date of the mid 50s and 60s, respectively, and, ever since, they have undergone a series of impressive developments and refinements which have turned them in major tools of investigation, discovery and design. However, they are both very demanding on computational grounds, which motivates a ceaseless demand for new and improved variants aimed at enhancing their computational efficiency without losing physical fidelity and vice versa, enhance their physical fidelity without compromising computational viability.

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
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