相关论文: A simple approach to hopping matrix elements betwe…
We study the role of hopping matrix elements of the position operator $\mathbf{\hat{r}}$ in tight-binding calculations of linear and nonlinear optical properties of solids. Our analysis relies on a Wannier-interpolation scheme based on…
We determine the propagation properties of a quantum particle in a d-dimensional lattice with hopping disorder, delta-correlated in time. The system is delocalized: the averaged transition probability shows a diffusive behavior. Then,…
A semicalssical method based on surface-hopping techniques is developed to model the dynamics of radiative association with electronic transitions in arbitrary polyatomic systems. It can be proven that our method is an extension of the…
Comparing experimental data for high temperature cuprate superconductors with numerical results for electronic models, it is becoming apparent that a hopping along the plaquette diagonals has to be included to obtain a quantitative…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
We demonstrate how the mixed dynamic form factor (MDFF) can be interpreted as a quadratic form. This makes it possible to use matrix diagonalization methods to reduce the number of terms that need to be taken into account when calculating…
The nominal divide between $p$- and $d$-electron systems often obscures a deep underlying unity in condensed matter physics. This review elucidates the orbital homology between the $p$ and $t_{2g}$ orbital manifolds, establishing the…
The localization-delocalization transition is at the heart of strong correlation physics. Recently, there is great interest in multiorbital systems where this transition can be restricted to certain orbitals, leading to an orbital-selective…
Recently a novel approach to find approximate exchange-correlation functionals in density-functional theory (DFT) was presented (U. Mordovina et. al., JCTC 15, 5209 (2019)), which relies on approximations to the interacting wave function…
In this work, a trial understanding for the physics underling the construction of exchange (hopping) matrix $\mathbf{E}$ in Heisenberg model (tight binding model) for 2D materials is done. It is found that the $\mathbf{E}$ matrix describes…
We study quantum interference effects on the transition strength for strongly localized electrons hopping on 2D square and 3D cubic lattices in the presence of a magnetic field B. These effects arise from the interference between phase…
Holographic MIMO (hMIMO) systems with a massive number of individually controlled antennas N make minimum mean square error (MMSE) channel estimation particularly challenging, due to its computational complexity that scales as $N^3$ . This…
We present a simplified density functional theory (DFT) method to com- pute vertical electron and hole attachment energies to frontier orbitals of molecules absorbed on insulating films supported by a metal substrate. The adsorbate and the…
A general multi-orbital Hubbard model, which includes on-site inter-orbital electron hoppings, is introduced and studied. It is shown that the on-site inter-orbital single electron hopping is one of the most basic interactions. Two electron…
Establishing the hybrid entanglement among a growing number of matter and photonic quantum bits is necessary for the scalable quantum computation and long distance quantum communication. Here we demonstrate that charged excitonic complexes…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
The transport of charged particles or photons in a scattering medium can be modelled with a Boltzmann equation. The mathematical treatment for scattering in such scenarios is often simplified if evaluated in a frame where the scattering…
We propose atom interferometers based on quantum droplet (QD), which is also being reported as a superior platform for interferometry. The emphasis has been given to harmonic-oscillator (HO) or ring-shaped potentials. In the HO trap, a…
We study a two-electron quantum dot molecule in a magnetic field by the direct diagonalization of the Hamiltonian matrix. The ground states of the molecule with the total spin S=0 and S=1 provide a possible realization for a qubit of a…
The two-orbital degenerate Hubbard model with distinct hopping integrals is studied by combining dynamical mean-field theory with quantum Monte Carlo simulations. The role of orbital fluctuations for the nature of the Mott transition is…