Modeling warm dense matter formation within tight binding approximation

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

Modeling warm dense matter formation within tight binding approximation

Original language description

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.

Czech name

—

Czech description

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Type

D - Article in proceedings

CEP classification

—

OECD FORD branch

10306 - Optics (including laser optics and quantum optics)

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2019

Confidentiality

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

Article name in the collection

Proceedings of SPIE - The International Society for Optical Engineering

ISBN

9781510627307

ISSN

0277-786X

e-ISSN

—

Number of pages

9

Pages from-to

(2019)

Publisher name

SPIE

Place of publication

Bellingham

Event location

Prague

Event date

Apr 1, 2019

Type of event by nationality

WRD - Celosvětová akce

UT code for WoS article

000489750600010