scholarly journals Kinetic theory molecular dynamics and hot dense matter: Theoretical foundations

2014 ◽  
Vol 90 (3) ◽  
Author(s):  
F. R. Graziani ◽  
J. D. Bauer ◽  
M. S. Murillo
Keyword(s):  
Molecular Dynamics ◽  
Kinetic Theory ◽  
Dense Matter ◽  
Theoretical Foundations

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.

scholarly journals Warm dense matter simulation via electron temperature dependent deep potential molecular dynamics

2020 ◽  
Vol 27 (12) ◽  
pp. 122704
Author(s):  
Yuzhi Zhang ◽  
Chang Gao ◽  
Qianrui Liu ◽  
Linfeng Zhang ◽  
Han Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electron Temperature ◽  
Dense Matter ◽  
Temperature Dependent ◽  
Warm Dense Matter

scholarly journals An Investigation into the Approximations Used in Wave Packet Molecular Dynamics for the Study of Warm Dense Matter

Plasma ◽  
2021 ◽  
Vol 4 (2) ◽  
pp. 294-308
Author(s):  
William A. Angermeier ◽  
Thomas G. White
Keyword(s):  
Molecular Dynamics ◽  
Wave Packet ◽  
Hydrogen Plasma ◽  
Valence Bond ◽  
Dense Matter ◽  
Basis Set ◽  
Warm Dense Matter ◽  
Scaling Parameters ◽  
Oppenheimer Approximation ◽  
Semi Empirical

Wave packet molecular dynamics (WPMD) has recently received a lot of attention as a computationally fast tool with which to study dynamical processes in warm dense matter beyond the Born–Oppenheimer approximation. These techniques, typically, employ many approximations to achieve computational efficiency while implementing semi-empirical scaling parameters to retain accuracy. We investigated three of the main approximations ubiquitous to WPMD: a restricted basis set, approximations to exchange, and the lack of correlation. We examined each of these approximations in regard to atomic and molecular hydrogen in addition to a dense hydrogen plasma. We found that the biggest improvement to WPMD comes from combining a two-Gaussian basis with a semi-empirical correction based on the valence-bond wave function. A single parameter scales this correction to match experimental pressures of dense hydrogen. Ultimately, we found that semi-empirical scaling parameters are necessary to correct for the main approximations in WPMD. However, reducing the scaling parameters for more ab-initio terms gives more accurate results and displays the underlying physics more readily.

Molecular dynamics by neutron scattering in pure hydrogen and a mixture of hydrogen and argon gases

1980 ◽  
Vol 58 (3) ◽  
pp. 289-293 ◽  
Author(s):  
R. McPherson ◽  
P. A. Egelstaff
Keyword(s):  
Molecular Dynamics ◽  
Correlation Function ◽  
Relaxation Time ◽  
Kinetic Theory ◽  
Hard Sphere ◽  
Relaxation Times ◽  
Pure Hydrogen ◽  
Auto Correlation ◽  
Auto Correlation Function ◽  
Similar Density

The inelastic scattering of 2.4 Å neutrons by two states of pure hydrogen and two states of a mixture of hydrogen and argon (at a similar density) have been studied. From these data relaxation times for the velocity auto-correlation function of each state are obtained and are compared to the predictions of a simple hard sphere kinetic theory. It is found that, although the relaxation time depends on the momentum transfer, for pure hydrogen the prediction is in general agreement with experiment. For the mixture the prediction is about 2.5 times larger than the measured values, which is attributed to the reduction in the 'persistence' of the velocity after a collision.

Properties of Hot and Dense Matter by Orbital-Free Molecular Dynamics

2013 ◽  
pp. 165-201 ◽  
Author(s):  
Flavien Lambert ◽  
Jean Clérouin ◽  
Jean-François Danel ◽  
Luc Kazandjian ◽  
Stéphane Mazevet
Keyword(s):  
Molecular Dynamics ◽  
Dense Matter ◽  
Orbital Free
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