scholarly journals Quantum molecular dynamics study of expanded beryllium: Evolution from warm dense matter to atomic fluid

2014 ◽  
Vol 4 (1) ◽  
Author(s):  
Dafang Li ◽  
Haitao Liu ◽  
Siliang Zeng ◽  
Cong Wang ◽  
Zeqing Wu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Dense Matter ◽  
Quantum Molecular Dynamics ◽  
Warm Dense Matter

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.

Multi-charge-state molecular dynamics and self-diffusion coefficient in the warm dense matter regime

2018 ◽  
Vol 25 (1) ◽  
pp. 012701
Author(s):  
Yongsheng Fu ◽  
Yong Hou ◽  
Dongdong Kang ◽  
Cheng Gao ◽  
Fengtao Jin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Charge State ◽  
Dense Matter ◽  
Warm Dense Matter ◽  
Self Diffusion ◽  
Self Diffusion Coefficient

scholarly journals Warm dense matter through classical molecular dynamics

2014 ◽  
Vol 13 ◽  
pp. 1-8 ◽  
Author(s):  
A. Calisti ◽  
S. Ferri ◽  
M. Marciante ◽  
B. Talin
Keyword(s):  
Molecular Dynamics ◽  
Dense Matter ◽  
Warm Dense Matter ◽  
Classical Molecular Dynamics
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