{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,24]],"date-time":"2026-03-24T08:42:16Z","timestamp":1774341736896,"version":"3.50.1"},"reference-count":47,"publisher":"MDPI AG","issue":"1","license":[{"start":{"date-parts":[[2022,12,24]],"date-time":"2022-12-24T00:00:00Z","timestamp":1671840000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100006769","name":"Russian Science Foundation","doi-asserted-by":"publisher","award":["20-79-10398"],"award-info":[{"award-number":["20-79-10398"]}],"id":[{"id":"10.13039\/501100006769","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Symmetry"],"abstract":"<jats:p>The dynamic electrical conductivity of dense Zr plasma near melting is calculated using ab initio molecular dynamics and the Kubo\u2013Greenwood formula. The antisymmetrization of the electronic wave function is considered with the determinant of one-electron wave functions; exchange and correlation effects are treated via an exchange\u2013correlation functional. Optical properties are restored using the Kramers\u2013Kronig transformation. The influence of computational parameters and inner shell electrons on the results is thoroughly investigated. We demonstrate the convergence of our computations and analyze comparison with experimental data.<\/jats:p>","DOI":"10.3390\/sym15010048","type":"journal-article","created":{"date-parts":[[2022,12,27]],"date-time":"2022-12-27T04:58:01Z","timestamp":1672117081000},"page":"48","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Ab Initio Calculations of Transport and Optical Properties of Dense Zr Plasma Near Melting"],"prefix":"10.3390","volume":"15","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6633-7699","authenticated-orcid":false,"given":"Vladimir","family":"Fokin","sequence":"first","affiliation":[{"name":"Joint Institute for High Temperatures of the Russian Academy of Sciences (JIHT RAS), Izhorskaya 13 Bldg 2, Moscow 125412, Russia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6816-3768","authenticated-orcid":false,"given":"Dmitry","family":"Minakov","sequence":"additional","affiliation":[{"name":"Joint Institute for High Temperatures of the Russian Academy of Sciences (JIHT RAS), Izhorskaya 13 Bldg 2, Moscow 125412, Russia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8575-2847","authenticated-orcid":false,"given":"Pavel","family":"Levashov","sequence":"additional","affiliation":[{"name":"Joint Institute for High Temperatures of the Russian Academy of Sciences (JIHT RAS), Izhorskaya 13 Bldg 2, Moscow 125412, Russia"}]}],"member":"1968","published-online":{"date-parts":[[2022,12,24]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"32","DOI":"10.1016\/j.calphad.2013.07.015","article-title":"Thermodynamic properties of zirconium","volume":"43","author":"Arblaster","year":"2013","journal-title":"CALPHAD Comput. 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