Journal article
Development of a new quantum trajectory molecular dynamics framework
- Abstract:
- An extension to the wave packet description of quantum plasmas is presented, where the wave packet can be elongated in arbitrary directions. A generalised 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 to other models.
- Publication status:
- Published
- Peer review status:
- Peer reviewed
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Access Document
- Files:
-
-
(Preview, Accepted manuscript, pdf, 967.9KB, Terms of use)
-
- Publisher copy:
- 10.1098/rsta.2022.0325
Authors
- Publisher:
- Royal Society
- Journal:
- Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences More from this journal
- Volume:
- 381
- Article number:
- 20220325
- Publication date:
- 2023-07-02
- Acceptance date:
- 2023-01-19
- DOI:
- EISSN:
-
1471-2962
- ISSN:
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1364-503X
- Language:
-
English
- Keywords:
- Pubs id:
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1324994
- Local pid:
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pubs:1324994
- Deposit date:
-
2023-01-23
Terms of use
- Copyright holder:
- Svensson et al
- Copyright date:
- 2023
- Rights statement:
- © 2023 The Authors. Published by the Royal Society under the terms of theCreative Commons Attribution Licensehttp://creativecommons.org/licenses/by/4.0/, which permits unrestricted use, provided the original author andsource are credited.
- Notes:
- This is the accepted manuscript version of the article. The final version will be available online from a forthcoming edition of Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.
- Licence:
- CC Attribution (CC BY)
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