Ion modes in dense ionized plasmas through nonadiabatic molecular dynamics
We perform nonadiabatic simulations of warm dense aluminum based on the electron-force field (EFF) variant of wave-packet molecular dynamics. Comparison of the static ion-ion structure factor with density functional theory (DFT) is used to validate the technique across a range of temperatures and de...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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American Physical Society
2020-10-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.2.043139 |
| _version_ | 1797211187303153664 |
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| author | R. A. Davis W. A. Angermeier R. K. T. Hermsmeier T. G. White |
| author_facet | R. A. Davis W. A. Angermeier R. K. T. Hermsmeier T. G. White |
| author_sort | R. A. Davis |
| collection | DOAJ |
| description | We perform nonadiabatic simulations of warm dense aluminum based on the electron-force field (EFF) variant of wave-packet molecular dynamics. Comparison of the static ion-ion structure factor with density functional theory (DFT) is used to validate the technique across a range of temperatures and densities spanning the warm dense matter regime. Focusing on a specific temperature and density (3.5 eV, 5.2 g/cm^{3}), we report on differences in the dynamic structure factor and dispersion relation across a variety of adiabatic and nonadiabatic techniques. We find the dispersion relation produced with EFF is in close agreement with the more robust and adiabatic Kohn-Sham DFT. |
| first_indexed | 2024-04-24T10:22:30Z |
| format | Article |
| id | doaj.art-22efd8c9173840d998a6f4e57fcb293e |
| institution | Directory Open Access Journal |
| issn | 2643-1564 |
| language | English |
| last_indexed | 2024-04-24T10:22:30Z |
| publishDate | 2020-10-01 |
| publisher | American Physical Society |
| record_format | Article |
| series | Physical Review Research |
| spelling | doaj.art-22efd8c9173840d998a6f4e57fcb293e2024-04-12T17:03:04ZengAmerican Physical SocietyPhysical Review Research2643-15642020-10-012404313910.1103/PhysRevResearch.2.043139Ion modes in dense ionized plasmas through nonadiabatic molecular dynamicsR. A. DavisW. A. AngermeierR. K. T. HermsmeierT. G. WhiteWe perform nonadiabatic simulations of warm dense aluminum based on the electron-force field (EFF) variant of wave-packet molecular dynamics. Comparison of the static ion-ion structure factor with density functional theory (DFT) is used to validate the technique across a range of temperatures and densities spanning the warm dense matter regime. Focusing on a specific temperature and density (3.5 eV, 5.2 g/cm^{3}), we report on differences in the dynamic structure factor and dispersion relation across a variety of adiabatic and nonadiabatic techniques. We find the dispersion relation produced with EFF is in close agreement with the more robust and adiabatic Kohn-Sham DFT.http://doi.org/10.1103/PhysRevResearch.2.043139 |
| spellingShingle | R. A. Davis W. A. Angermeier R. K. T. Hermsmeier T. G. White Ion modes in dense ionized plasmas through nonadiabatic molecular dynamics Physical Review Research |
| title | Ion modes in dense ionized plasmas through nonadiabatic molecular dynamics |
| title_full | Ion modes in dense ionized plasmas through nonadiabatic molecular dynamics |
| title_fullStr | Ion modes in dense ionized plasmas through nonadiabatic molecular dynamics |
| title_full_unstemmed | Ion modes in dense ionized plasmas through nonadiabatic molecular dynamics |
| title_short | Ion modes in dense ionized plasmas through nonadiabatic molecular dynamics |
| title_sort | ion modes in dense ionized plasmas through nonadiabatic molecular dynamics |
| url | http://doi.org/10.1103/PhysRevResearch.2.043139 |
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