scholarly journals Ab initio modeling of nonequilibrium electron-ion dynamics of iron in the warm dense matter regime

2018 ◽  
Vol 97 (21) ◽  
Author(s):  
T. Ogitsu ◽  
A. Fernandez-Pañella ◽  
S. Hamel ◽  
A. A. Correa ◽  
D. Prendergast ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dense Matter ◽  
Ion Dynamics ◽  
Warm Dense Matter ◽  
Nonequilibrium Electron ◽  
Ab Initio Modeling

scholarly journals Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions

2017 ◽  
Vol 119 (13) ◽  
Author(s):  
Simon Groth ◽  
Tobias Dornheim ◽  
Travis Sjostrom ◽  
Fionn D. Malone ◽  
W. M. C. Foulkes ◽  
...  
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Electron Gas ◽  
Dense Matter ◽  
Warm Dense Matter ◽  
Exchange Correlation ◽  
Uniform Electron Gas

scholarly journals Ab initio simulation of warm dense matter

2020 ◽  
Vol 27 (4) ◽  
pp. 042710 ◽  
Author(s):  
M. Bonitz ◽  
T. Dornheim ◽  
Zh. A. Moldabekov ◽  
S. Zhang ◽  
P. Hamann ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dense Matter ◽  
Warm Dense Matter ◽  
Ab Initio Simulation

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.

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