scholarly journals Simple pair-potentials and pseudo-potentials for warm-dense matter applications

2021 ◽  
Vol 28 (5) ◽  
pp. 052108
Author(s):  
M. W. C. Dharma-wardana
Keyword(s):  
Dense Matter ◽  
Warm Dense Matter ◽  
Pair Potentials ◽  
Simple Pair

scholarly journals Two-Temperature Pair Potentials and Phonon Spectra for Simple Metals in the Warm Dense Matter Regime

2015 ◽  
Vol 55 (2-3) ◽  
pp. 144-151 ◽  
Author(s):  
L. Harbour ◽  
M. W. C. Dharma-wardana ◽  
D. D. Klug ◽  
L. J. Lewis
Keyword(s):  
Dense Matter ◽  
Warm Dense Matter ◽  
Pair Potentials ◽  
Phonon Spectra ◽  
Two Temperature

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.

Sign in / Sign up

Export Citation Format

Share Document