Modeling warm dense matter formation within tight binding approximation

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389021%3A_____%2F19%3A00511847" target="_blank" >RIV/61389021:_____/19:00511847 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.spiedigitallibrary.org/conference-proceedings-of-spie/11035/2520805/Modeling-warm-dense-matter-formation-within-tight-binding-approximation/10.1117/12.2520805.short?SSO=1" target="_blank" >https://www.spiedigitallibrary.org/conference-proceedings-of-spie/11035/2520805/Modeling-warm-dense-matter-formation-within-tight-binding-approximation/10.1117/12.2520805.short?SSO=1</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1117/12.2520805" target="_blank" >10.1117/12.2520805</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Modeling warm dense matter formation within tight binding approximation

Popis výsledku v původním jazyce

This contribution discusses challenges in modeling of formation of the warm dense matter (WDM) state in solids exposed to femtosecond X-ray free-electron laser pulses. It is based upon our previously reported code XTANT (X-ray-induced Thermal And Nonthermal Transition - N. Medvedev et. al, 4open 1, 3, 2018), which combines tight binding (TB) molecular dynamics for atoms with Monte Carlo modeling of high-energy electrons and core-holes, and Boltzmann collision integrals for nonadiabatic electron-ion coupling. The current version of the code, XTANT-3, includes LCAO basis sets sp(3), sp(3)s*, and sp(3)d(5), and can operate with both orthogonal and nonorthogonal Hamiltonians. It includes the TB parameterizations by Goodwin et al., a transferrable version of Vogl's et al. TB, NRL, and DFTB. Considering that other modules of the code are applicable to any chemical element, this makes XTANT-3 capable of treating a large variety of materials. In order to extend it to the WDM regime, a few limitations that must be overcome are discussed here: short-range repulsion potential must be sufficiently strong, basis sets must span large enough energy space within the conduction band - dependence of the electronic scattering cross sections on the electronic and atomic temperatures and structure needs to be considered. Directions at solving these issues are outlined in this proceeding.

Název v anglickém jazyce

Modeling warm dense matter formation within tight binding approximation

Popis výsledku anglicky

This contribution discusses challenges in modeling of formation of the warm dense matter (WDM) state in solids exposed to femtosecond X-ray free-electron laser pulses. It is based upon our previously reported code XTANT (X-ray-induced Thermal And Nonthermal Transition - N. Medvedev et. al, 4open 1, 3, 2018), which combines tight binding (TB) molecular dynamics for atoms with Monte Carlo modeling of high-energy electrons and core-holes, and Boltzmann collision integrals for nonadiabatic electron-ion coupling. The current version of the code, XTANT-3, includes LCAO basis sets sp(3), sp(3)s*, and sp(3)d(5), and can operate with both orthogonal and nonorthogonal Hamiltonians. It includes the TB parameterizations by Goodwin et al., a transferrable version of Vogl's et al. TB, NRL, and DFTB. Considering that other modules of the code are applicable to any chemical element, this makes XTANT-3 capable of treating a large variety of materials. In order to extend it to the WDM regime, a few limitations that must be overcome are discussed here: short-range repulsion potential must be sufficiently strong, basis sets must span large enough energy space within the conduction band - dependence of the electronic scattering cross sections on the electronic and atomic temperatures and structure needs to be considered. Directions at solving these issues are outlined in this proceeding.

Druh

D - Stať ve sborníku

CEP obor

—

OECD FORD obor

10306 - Optics (including laser optics and quantum optics)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

Proceedings of SPIE - The International Society for Optical Engineering

ISBN

9781510627307

ISSN

0277-786X

e-ISSN

—

Počet stran výsledku

9

Strana od-do

(2019)

Název nakladatele

SPIE

Místo vydání

Bellingham

Místo konání akce

Prague

Datum konání akce

1. 4. 2019

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

000489750600010