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The proposed earlier relativistic mean-field model with hadron masses and coupling constants depending on the $\sigma$-meson field is generalized to finite temperatures. Within this approach we simulate the in-medium behavior of the hadron…

We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…

First-principles calculations of electron interactions in materials have seen rapid progress in recent years, with electron-phonon (e-ph) interactions being a prime example. However, these techniques use large matrices encoding the…

Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 $^\circ$C…

Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…

We combine density functional theory (DFT) with molecular dynamics simulations based on an accurate atomistic force field to calculate the pressure derivative of the melting temperature of magnesium oxide at ambient pressure - a quantity…

In traditional finite-temperature Kohn-Sham density functional theory (KSDFT), the well-known orbitals wall restricts the use of first-principles molecular dynamics methods at extremely high temperatures. However, stochastic density…

Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…

One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…

The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto-)transport properties, or band extrema characteristics yielding carrier densities and density of…

We introduce a simulation framework for the transport of high and low energy electrons in xenon-based gaseous optical time projection chambers (OTPCs). The simulation relies on elementary cross sections (electron-atom and electron-molecule)…

Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of…

Nonadiabatic effects in chemical reaction at metal surfaces, due to excitation of electron-hole pairs, stand at the frontier of the studies of gas-surface reaction dynamics. However, the first principles description of electronic excitation…

The electronic structure of Samarium (Sm) was calculated using the density functional theory combined with the single-site dynamical mean-field theory. In this work, we investigated the electronic properties of {\alpha}, \b{eta} and…

The relationships among the pressure P, volume V, and temperature T of solid-state materials are described by their equations of state (EOSs), which are often derived from the consideration of the finite-strain energy or the interatomic…

For core-collapse and neutron star merger simulations it is important to have at hand adequate equations of state, describing the underlying dense and hot matter as realistically as possible. Here, we present two newly constructed equation…

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…

We present a versatile density functional approach (DFT) for calculating the depletion potential in general fluid mixtures. In contrast to brute force DFT, our approach requires only the equilibrium density profile of the small particles…

Our published and new experimental results by means of deuteron NMR spectroscopy in studies of molecular mobility in confinement are summarized and annalysed. Conclusions about limits of applicability of methods in disclosing several…

In this work, we investigate dispersion interactions in a selection of atomic, molecular, and molecule-surface systems, comparing high-level correlated methods with empirically-corrected density functional theory (DFT). We assess the…