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%2F68378271%3A_____%2F19%3A00578958" target="_blank" >RIV/68378271:_____/19:00578958 - 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" 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</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-rayinduced 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 sp3, sp3 s*, and sp3 d5, 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.

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-rayinduced 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 sp3, sp3 s*, and sp3 d5, 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.

Druh

D - Stať ve sborníku

CEP obor

—

OECD FORD obor

10305 - Fluids and plasma physics (including surface physics)

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

Optics Damage and Materials Processing by EUV/X-ray Radiation VII

ISBN

978-151062736-9

ISSN

0277-786X

e-ISSN

—

Počet stran výsledku

9

Strana od-do

110350Q

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