XTANT-3

XTANT-3: X-ray-induced Thermal And Nonthermal Transitions

Up-to-date version available at: https://github.com/N-Medvedev/XTANT-3

It is 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; 

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/ 

Disclaimer

Although we endeavour to ensure that the code XTANT-3 and results delivered are correct, no warranty is given as to its accuracy. We assume no responsibility for possible errors or omissions. We shall not be liable for any damage arising from the use of this code or its parts or any results produced with it, or from any action or decision taken as a result of using this code or any related material.

This code is distributed as is for non-commercial peaceful purposes only, such as research and education. It is explicitly prohibited to use the code, its parts, its results or any related material for military-related or other than peaceful purposes.

By using this code or its materials, you agree with these terms and conditions.