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The exchange part of energy density of the linear Dirac--Hartree--Fock (DHF) model in symmetric nuclear matter is evaluated in a parameter--free closed form and expressed as density functional. After the rearranging terms the relativistic…
We report an isothermal electric field-induced first-order phase transition from Mott-insulator to the metallic state in the epitaxial thin film of V$_2$O$_3$ in the temperature regime below its Mott transition temperature $\approx$ 180 K.…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
We combine infrared spectroscopy, nano-indentation measurements, and \emph{ab initio} simulations to study the evolution of structural, elastic, thermal, and electronic responses of the metal organic framework MOF-74-Zn when loaded with…
We show clear experimental evidence of co-operative terahertz (THz) dynamics observed below 3 THz (~100 cm-1), for a low-symmetry Zr-based metal-organic framework (MOF) structure, termed MIL-140A [ZrO(O2C-C6H4-CO2)]. Utilizing a combination…
The electromagnetic field inside a cubic cavity filled up with a linear magnetodielectric medium and in the presence of external charges is quantized by modelling the magnetodielectric medium with two independent quantum fields. Electric…
We carry out first-principles density-functional-theory calculations to elucidate the polarization switching mechanism in charge-ordering-induced ferroelectrics based on the prototypical case of the (SrVO$_3$)$_1$(LaVO$_3$)$_1$…
In the paper a study of a model magnetoelastic solid system is presented. The system of interest is a mean-field magnet with nearest-neighbour ferromagnetic interactions and the underlying s.c. crystalline lattice with the long-range Morse…
An ultracold gas of coupled two-component atoms in an optical field is studied. Due to the internal two-level structure of the atoms, three competing energy terms exist; atomic kinetic, atomic internal, and atom-atom interaction energies. A…
We extend a field theoretic approach for the investigation of the electronic charge-current density response of crystalline systems to arbitrary applied electromagnetic fields. The approach leads to the introduction of microscopic…
Metal-organic frameworks (MOFs) are an incredibly diverse group of highly porous hybrid materials, which are interesting for a wide range of possible applications. For a reliable description of many of their properties accurate…
The celebrated work of Onsager on hard particle systems, based on the truncated second order virial expansion, is valid at relatively low volume fractions for large aspect ratio particles. While it predicts the isotropic-nematic phase…
The self-organized electric cell voltage of the physical circuit is calculated at etching and deposition of metals at the surface of a magnetized ferromagnetic electrode in an electrolyte without passing an external electrical current. This…
The breathing-mode giant monopole resonance is studied within the framework of the relativistic mean-field (RMF) theory. Using a broad range of parameter sets, an analysis of constrained incompressibility and excitation energy of isoscalar…
The study on the electronic state of muon as pseudo-hydrogen (represented by the elemental symbol Mu) has long been appreciated as one of the few methods to experimentally access the electronic state of dilute hydrogen (H) in semiconductors…
High-$\kappa$ metal oxides are a class of materials playing an increasingly important role in modern device physics and technology. Here we report theoretical investigations of the properties of structural and lattice dielectric constants…
We develop a model to describe the motional (i.e., external degree of freedom) energy spectra of atoms trapped in a one-dimensional optical lattice, taking into account both axial and radial confinement relative to the lattice axis. Our…
We review some aspects of harmonic analysis for the Euclidean conformal group, including conformally-invariant pairings, the Plancherel measure, and the shadow transform. We introduce two efficient methods for computing these quantities:…
We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary…