Related papers: Electronic Structure of First and Second Row Atoms…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
Using the DFT+dynamical mean-field theory approach we study the effects of electronic correlations and doping on the normal state electronic structure of the double-layer nickelate superconductor La$_3$Ni$_2$O$_7$ under pressure. In…
Coulomb charges confined by a harmonic potential display a rich structure at strong coupling, both classical and quantum. A simple density functional theory is reviewed showing the essential role of correlations in forming shell structure…
Based on the relativistic mean field theory and the Thomas-Fermi approximation, we study the surface properties of compressed, superheavy atoms. By compressed, superheavy atom we mean an atom composed by a superheavy nuclear core…
Exchange interaction has been studied for electrons in coupled quantum dots (QD's) by a configuration interaction method using confinement potentials with different profiles. The confinement potential has been parametrized by a two-centre…
In high-quality solid-state systems at low temperatures, the hydrodynamic or the ballistic regimes of heat and charge transport are realized in the electron and the phonon systems. In these regimes, the thermal and the electric conductance…
A structural transformation in water upon compression was recently observed at the temperature $T=277$~K in the vicinity of the pressure $p \approx 2\;000$~Atm [R.M. Khusnutdinoff, A.V. Mokshin, J. Non-Cryst. Solids \textbf{357}, 1677…
We analyze the electronic structure of atoms in the first, second and third periods using the electronic kinetic energy density and stress tensor density, which are local quantities motivated by quantum field theoretic consideration,…
In this paper we systematically analyze the electronic structures of polar and nonpolar wurtzite-InN/GaN quantum dots and their modification due to the quantum-confined Stark effect caused by intrinsic fields. This is achieved by combining…
We consider free electrons in rectangular quantum dots, with either hard wall boundary conditions or anharmonic confinement. In both cases, due to finite size effects, a homogeneous electric field applied along one of the rectangular axis…
Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…
The confining transition from asymptotically free partons to hadrons remains one of the most mysterious aspects of Quantum Chromodynamics. With the wealth of high quality jet substructure data we can hope to gain new experimental insights…
We study the ground state entanglement, energy and fidelities of a two-electron system bounded by a core-shell potential, where the core width is varied continuously until it eventually vanishes. This simple system displays a rich and…
We present first-principles calculations of metallic atomic hydrogen in the 400-600 GPa pressure range in a tetragonal structure with space group $I4_1/amd$, which is predicted to be its first atomic phase. Our calculations show a band…
We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical…
We study the influence of solid boundaries on dynamics and structure of active fluids as the height of the container, $z$, changes. Along the varying dimension, the geometry systematically increases, therefore, the confinement ($z$)…
Structural phase transitions accompanied by incommensurate and commensurate charge density wave (CDW) modulations of unconventional nature have been reported in BaNi$_2$As$_2$, a nonmagnetic cousin of the parent compound of Fe-based…
Ground and excited states of a confined negative Hydrogen ion has been pursued under Kohn-Sham density functional approach by invoking a physically motivated work-function-based exchange potential. The exchange-only results are of near…
We analyze in detail the electronic properties of high pressure hydrogen around the liquid-liquid phase transition based on Coupled Electron-Ion Monte Carlo calculations. Computing the off-diagonal single particle density matrix and the…
The interrelationship between a material's structure and its properties lies at the heart of materials-related research. Finding how the changes of one affect the other is of primary importance in theoretical and computational materials…