Methods of quantum molecular dynamics for modeling the properties of substances in the extreme range

The theoretical foundations of quantum molecular dynamics and density functional theory (DFT) methods implemented in the Quantum ESPRESSO software package are considered. The main attention is paid to the application of these methods for the atomistic modeling of the properties of substances under extreme conditions. The dissociation energy of hydrogen isotopes (H₂,D₂ ,T₂ ) was calculated, which showed good agreement with the reference data. The hydrogen adsorption process on the aluminum surface was also modeled and the adsorption energy was calculated, the value of which indicates the thermodynamic stability of the resulting system. The verification of the technique was carried out using the example of water adsorption on the surface of lithium hydride, which confirmed its accuracy. The results obtained are of practical importance for hydrogen energy, catalysis, and the development of new materials. The work was performed using computational tools, including VESTA, Avogadro and BURAI, the use of these tools ensured the reliability of the simulation results.

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