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@N-Medvedev N-Medvedev released this 09 Dec 16:12
· 175 commits to main since this release
XTANT-3_v09.12.2023
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XTANT-3: X-ray-induced Thermal And Nonthermal Transitions

Version: XTANT-3_09.12.2023
Most up-to-date version available at: https://github.com/N-Medvedev/XTANT-3

A hybrid code aimed at modeling femtosecond X-ray-induced effects in matter. The code combines the following methods into one model with feed-backs:

a) Monte Carlo (MC) method for modeling X-ray-induced electron kinetics

b) Boltzmann equation for low-energy electrons: relaxation-time approximation (RTA) for electron-electron scattering; Boltzmann collision integrals (BCI) for nonadiabatic electron-ion (electron-phonon) coupling

c) Transferable tight binding (TB) for tracing electronic structure and interatomic forces

d) Molecular dynamics (MD) for tracing atomic response to modification of the interatomic potential due to electronic excitation

e) Kubo-Greenwood (or Random phase approximation, RPA) for calculation of the optical properties and electronic heat conductivity of the material

The detailed manual can be found here:

N. Medvedev “XTANT-3: X-ray-induced Thermal And Nonthermal Transitions in Matter: theory, numerical details, user manual” (2023) https://doi.org/10.48550/arXiv.2307.03953;

Disclaimer

This code is work in progress, anything might change without a notice, bugfixes and patches are expected!

Although we endeavor to ensure that the code XTANT and results delivered are correct, no warranty is given as to its accuracy (for details, see GPL-3.0 license). This code was developed for non-commercial peaceful purposes only, such as research and education.

XTANT family of codes:

XTANT-3 is a separate development from XTANT+ [1], the two codes should not be confused. Although both grew out of the original XTANT code, years of independent development since then resulted in many differences in their philosophy, global structure, models used, and functionality. For XTANT+, you may consult its developers: V. Lipp, B. Ziaja.

[1] https://xm.cfel.de/research/scientific_software/xtant_amp_xtant/

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