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%2F68378271%3A_____%2F19%3A00578958" target="_blank" >RIV/68378271:_____/19:00578958 - 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" 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>

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-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.
Czech name
—
Czech description
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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
Optics Damage and Materials Processing by EUV/X-ray Radiation VII
ISBN
978-151062736-9
ISSN
0277-786X
e-ISSN
—
Number of pages
9
Pages from-to
110350Q
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

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