{"title":"嵌入理论对暖致密物质平均原子模型的贡献","authors":"Sameen Yunus, David A. Strubbe","doi":"arxiv-2409.02105","DOIUrl":null,"url":null,"abstract":"Accurate modeling in the warm dense matter regime is a persistent challenge\nwith the most detailed models such as quantum molecular dynamics and path\nintegral Monte Carlo being immensely computationally expensive. Density\nfunctional theory (DFT)-based average atom models (AAM) offer significant\nspeed-ups in calculation times while still retaining fair accuracy in\nevaluating equations of state, mean ionizations, and more. Despite their\nsuccess, AAMs struggle to precisely account for electronic interactions -- in\nparticular, they do not account for effects on the kinetic energy arising from\noverlaps in neighboring atom densities. We aim to enhance these models by\nincluding such interactions via the non-additive kinetic potential $v^{\\rm\nnadd}$ as in DFT embedding theories. $v^{\\rm nadd}$ can be computed using\nThomas-Fermi, von Weizs\\\"acker, or more sophisticated kinetic energy\nfunctionals. The proposed model introduces $v^{\\rm nadd}$ as a novel\ninteraction term in existing ion-correlation models, which include interactions\nbeyond the central atom. We have applied this model to hydrogen at 5 eV and\ndensities ranging 0.008 to 0.8 g/cm$^3$, and investigated the effects of\n$v^{\\rm nadd}$ on electron densities, Kohn-Sham energy level shifts, mean\nionization, and total energies.","PeriodicalId":501274,"journal":{"name":"arXiv - PHYS - Plasma Physics","volume":"94 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Embedding theory contributions to average atom models for warm dense matter\",\"authors\":\"Sameen Yunus, David A. Strubbe\",\"doi\":\"arxiv-2409.02105\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Accurate modeling in the warm dense matter regime is a persistent challenge\\nwith the most detailed models such as quantum molecular dynamics and path\\nintegral Monte Carlo being immensely computationally expensive. Density\\nfunctional theory (DFT)-based average atom models (AAM) offer significant\\nspeed-ups in calculation times while still retaining fair accuracy in\\nevaluating equations of state, mean ionizations, and more. Despite their\\nsuccess, AAMs struggle to precisely account for electronic interactions -- in\\nparticular, they do not account for effects on the kinetic energy arising from\\noverlaps in neighboring atom densities. We aim to enhance these models by\\nincluding such interactions via the non-additive kinetic potential $v^{\\\\rm\\nnadd}$ as in DFT embedding theories. $v^{\\\\rm nadd}$ can be computed using\\nThomas-Fermi, von Weizs\\\\\\\"acker, or more sophisticated kinetic energy\\nfunctionals. The proposed model introduces $v^{\\\\rm nadd}$ as a novel\\ninteraction term in existing ion-correlation models, which include interactions\\nbeyond the central atom. We have applied this model to hydrogen at 5 eV and\\ndensities ranging 0.008 to 0.8 g/cm$^3$, and investigated the effects of\\n$v^{\\\\rm nadd}$ on electron densities, Kohn-Sham energy level shifts, mean\\nionization, and total energies.\",\"PeriodicalId\":501274,\"journal\":{\"name\":\"arXiv - PHYS - Plasma Physics\",\"volume\":\"94 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-09-03\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"arXiv - PHYS - Plasma Physics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/arxiv-2409.02105\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"arXiv - PHYS - Plasma Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/arxiv-2409.02105","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Embedding theory contributions to average atom models for warm dense matter
Accurate modeling in the warm dense matter regime is a persistent challenge
with the most detailed models such as quantum molecular dynamics and path
integral Monte Carlo being immensely computationally expensive. Density
functional theory (DFT)-based average atom models (AAM) offer significant
speed-ups in calculation times while still retaining fair accuracy in
evaluating equations of state, mean ionizations, and more. Despite their
success, AAMs struggle to precisely account for electronic interactions -- in
particular, they do not account for effects on the kinetic energy arising from
overlaps in neighboring atom densities. We aim to enhance these models by
including such interactions via the non-additive kinetic potential $v^{\rm
nadd}$ as in DFT embedding theories. $v^{\rm nadd}$ can be computed using
Thomas-Fermi, von Weizs\"acker, or more sophisticated kinetic energy
functionals. The proposed model introduces $v^{\rm nadd}$ as a novel
interaction term in existing ion-correlation models, which include interactions
beyond the central atom. We have applied this model to hydrogen at 5 eV and
densities ranging 0.008 to 0.8 g/cm$^3$, and investigated the effects of
$v^{\rm nadd}$ on electron densities, Kohn-Sham energy level shifts, mean
ionization, and total energies.