Related papers: All-electron density functional calculations for e…
The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells of Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations in the past.…
Scanning probe microscopy and spectroscopy, and more recently in combination with electron spin resonance, have allowed the direct observation of electron dynamics on the single-atom limit. The interpretation of data is strongly depending…
Based on the basic definition of Fermi energy of degenerate and relativistic electrons, we obtain a special solution to electron Fermi energy, $E_{\rm F}(e)$, and express $E_{\rm F}(e)$ as a function of electron fraction, $Y_{e}$, and…
We report on the numerical study of the relaxation rates of nuclear spins coupled through the hyperfine interaction to a two dimensional electron gas (2DEG) at magnetic fields corresponding to both fractional and integral Landau level (LL)…
In spite of numerous scientific and practical applications, there is still no comprehensive theoretical description of the nuclear fission process based solely on protons, neutrons and their interactions. The most advanced simulations of…
We present systematic quantitative description of the magnetoconductance of the split-gate quantum wires. Accounting for the exchange and correlation interactions within the spin density function theory (DFT) leads to the lifting of the…
Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
We review our theoretical work on the dynamics of a localized electron spin interacting with an environment of nuclear spins. Our perturbative calculation is valid for arbitrary polarization p of the nuclear spin system and arbitrary…
The momentum and density dependence of mean fields in symmetric and asymmetric nuclear matter are analysed using the simple density dependent finite range effective interaction containing a single Gaussian term alongwith the zero-range…
The total magnetic energy of Lithium ferrite thin films was determined using the classical Heisenberg Hamiltonian. The short range magnetic dipole interactions between spins within one unit cell and the interactions between spins in two…
We study theoretically the formation of the nuclear-spin polaron state in semiconductor nanosystems within the Lindblad equation approach. To this end, we derive a general Lindblad equation for the density operator that complies with the…
Fully numerical mesh solutions of 2D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of atoms and…
A successful and promising device for the physical implementation of electron spin-valley based qubits is the Transition Metal Dichalcogenide monolayer (TMD-ML) semiconductor quantum dot. The electron spin in TMD-ML semiconductor quantum…
We use the nuclear density functional theory to determine nuclear electric quadrupole and magnetic dipole moments in all one-particle and one-hole neighbours of eight doubly magic nuclei. We align angular momenta along the intrinsic…
The Li-centered "ferric wheel" molecules with six oxo-bridged iron atoms form molecular crystals. We probed their electronic structure by X-ray photoelectron (XPS) and soft X-ray emission spectroscopy (XES), having calculated in parallel…
Molecular nanomagnets show clear signatures of coherent behavior and have a wide variety of effective low-energy spin Hamiltonians suitable for encoding qubits and implementing spin-based quantum information processing. At the nanoscale,…
Electromagnetic interactions of protons and alpha particles are modeled in a form that is suitable for Monte Carlo simulation of the transport of charged particles. The differential cross section (DCS) for elastic collisions with neutral…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…