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This content will become publicly available on August 21, 2024

Title: Development of a new quantum trajectory molecular dynamics framework
An extension to the wave packet description of quantum plasmas is presented, where the wave packet can be elongated in arbitrary directions. A generalized Ewald summation is constructed for the wave packet models accounting for long-range Coulomb interactions and fermionic effects are approximated by purpose-built Pauli potentials, self-consistent with the wave packets used. We demonstrate its numerical implementation with good parallel support and close to linear scaling in particle number, used for comparisons with the more common wave packet employing isotropic states. Ground state and thermal properties are compared between the models with differences occurring primarily in the electronic subsystem. Especially, the electrical conductivity of dense hydrogen is investigated where a 15% increase in DC conductivity can be seen in our wave packet model compared with other models. This article is part of the theme issue ‘Dynamic and transient processes in warm dense matter’.  more » « less
Award ID(s):
1900160
NSF-PAR ID:
10454821
Author(s) / Creator(s):
; ; ; ; ; ; ; ;
Date Published:
Journal Name:
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Volume:
381
Issue:
2253
ISSN:
1364-503X
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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