How to read optical properties of matter via the Kubo-Greenwood approach.

Substances with a complex electronic structure exhibit non-Drude optical properties that are challenging to interpret experimentally and theoretically. In our recent paper [Phys. Rev.

Analysis and classification of peanuts with fungal diseases based on real-time spectral processing.

The study presents an approach to the analysis and classification of peanuts performed in order to detect kernels with fungi diseases, i.e. kernels prone to contamination with mycotoxigenic ().

Equilibrium properties of warm dense deuterium calculated by the wave packet molecular dynamics and density functional theory method.

A joint simulation method based on the wave packet molecular dynamics and density functional theory (WPMD-DFT) is applied to study warm dense deuterium (nonideal deuterium plasmas). This method was developed recently as an extension of the wave packet molecular dynamics (WPMD) in which the equations of motion are solved simultaneously for classical ions and semiclassical electrons represented as Gaussian wave packets. Compared to the classical molecular dynamics and WPMD simulations, the method of WPMD-DFT provides a more accurate representation of quantum effects such as electron-ion coupling and electron degeneracy.

Atomistic simulations of the equation of state and hybridization of liquid carbon at a temperature of 6000 K in the pressure range of 1-25 GPa.

The equation of state and the structure of liquid carbon are studied by molecular simulation. Both classical and quantum molecular dynamics (QMD) are used to calculate the equation of state and the distribution of chemical bonds at 6000 K in the pressure range 1-25 GPa. Our calculations and results of other authors show that liquid carbon has a fairly low density on the order of 1.

Pseudopotential and full-electron DFT calculations of thermodynamic properties of electrons in metals and semiempirical equations of state.

In the present work, we compare the thermal contribution of electrons to thermodynamic functions of metals in different models at high densities and electron temperatures. One of the theoretical approaches, the full-potential linear-muffin-tin-orbital method, treats all electrons in the framework of density functional theory (DFT). The other approach, VASP, uses projector-augmented-wave pseudopotentials for the core electrons and considers the valent electrons also in the context of DFT.