Related papers: Fast simulation of soft x-ray near-edge spectra us…
The class of transition metal compounds shows an enormous richness of physical properties, such as metal-insulator transitions, colossal magneto-resistance, super-conductivity, magneto-optics and spin-depend transport. It now becomes more…
An effective Hamiltonian without symmetry restriction has been developed to model the rotational and fine structure of two nearly degenerate electronic states of an open-shell molecule. In addition to the rotational Hamiltonian for an…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
New insights into our understanding of the semirelativistic excitation of atomic hydrogen by electronic impact have been made possible by combining the use of polarized electron beams and intense laser field. The paper reviews relativistic…
Recent interest in orbital angular momentum has led to a rapid expansion of research on spin-orbit coupling effects in solids, while also highlighting significant technical challenges. The breaking of rotational symmetry renders the orbital…
We present a theoretical study of the influence of the relativistic effects on electronic band structure and thermopower of Mg2X(X= Si, Ge, Sn) semiconductors. The full potential Korringa-Kohn-Rostoker (KKR) method is used, and the detailed…
Spin-orbit coupling (SOC) drives interesting and non-trivial phenomena in solid state physics, ranging from topological to magnetic to transport properties. Thorough study of such phenomena often require effective models where SOC term is…
In the 1970s a new paradigm was introduced that interacting quenched systems, such as a spin-glass, have a phase transition in which long time memory of spatial patterns is realized without spatial correlations. The principal methods to…
The Frenkel exciton model was adapted to describe X-ray absorption and resonant inelastic scattering spectra of polynuclear transition metal complexes by means of restricted active space self-consistent field method. The proposed approach…
X-ray interaction with matter is an energy-dependent process that is contingent on the atomic structure of the constituent material elements. The most advanced models to capture this relationship currently rely on Monte Carlo (MC)…
We develop a formalism to calculate the L-edge resonant x-ray scattering (RIXS) spectra from transition-metal compounds. Using a multi-orbital tight-binding model, we derive useful formulas to calculate the spectra by collecting up the…
Spin-orbit dynamics and relativistic corrections to the kinetic energy in strong-field dynamics, have long been ignored for near- and mid-IR fields with intensities $10^{13}$--$10^{14}$ W/cm$^2$, as the final photoelectron energies are…
We report an approach for determination of zero-field splitting parameters from four-component relativistic calculations. Our approach involves neither perturbative treatment of spin-orbit interaction nor truncation of the spin-orbit…
State specific orbital optimized density functional theory (OO-DFT) methods like restricted open-shell Kohn-Sham (ROKS) can attain semiquantitative accuracy for predicting X-ray absorption spectra of closed-shell molecules. OO-DFT methods…
(Quasi)resonance electron-capture processes in non-symmetrical $(Z_{\rm P} \simeq 2Z_{\rm T})$ heavy ion-atom collisions are studied employing a semiclassical atomic Dirac-Fock-Sturm orbital coupled-channel approach within an…
Recent advances in laser technology enable to follow electronic motion at its natural time-scale with ultrafast pulses, leading the way towards atto- and femtosecond spectroscopic experiments of unprecedented resolution. Understanding of…
Entanglement plays a central role in quantum technologies, yet its characterization and control in materials remain challenging. Recent developments in spectrum-based entanglement witnesses have enabled new strategies for quantifying…
In existing theoretical approaches to core-level excitations of transition-metal ions in solids relaxation and polarization effects due to the inner core hole are often ignored or described phenomenologically. Here we set up an ab initio…
A collective spin model is used to describe two species of mutually interacting ultracold bosonic atoms confined to a toroidal trap. The system is modeled by a Hamiltonian that can be split into two components, a linear part and a quadratic…
Surface-adsorbed rare-earth nanostructures are ideal platforms to investigate the interplay between intra-atomic interactions and multi-orbital spin configurations. However, addressing these properties has posed severe experimental and…