Related papers: An analytical approach for calculating transfer in…
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…
Using high-throughput automation of ab-initio impurity embedding simulations, we created a database of $3d$ and $4d$ transition metal defects embedded into the prototypical topological insulator (TI) Bi$_2$Te$_3$. We simulate both single…
The direct exchange integral and the transfer integral are calculated for the anti-bonding wave-function of the HTSC cuprates. The direct exchange integral yields a value three times larger than the indirect exchange of the t-J Hamiltonian.…
A combination of density functional theory in its local density approximation (LDA) with k- and $\omega $ dependent self-energy found from fluctuational-exchange-type random phase approximation (FLEX-RPA) is utilized here to study…
The moir\'e Hubbard model describes correlations in certain homobilayer twisted transition metal dichalcogenides. Using exact diagonalization and density matrix renormalization group methods, we find magnetic Mott insulating and metallic…
In a magnetic multilayer, the spin transfer between localized magnetization dynamics and itinerant conduction spin arises from the interaction between a normal metal and an adjacent ferromagnetic layer. The spin-mixing conductance then…
The magnetotransport of two dimensional holes in a GaAs/AlGaAs heterostructure is studied experimentally and theoretically. Spin-orbit splitting of the heavy hole band is manifested at high carrier densities in two Shubnikov-de Haas…
The method for calculating the isotropic exchange interactions in the paramagnetic phase is proposed. It is based on the mapping of the high-temperature expansion of the spin-spin correlation function calculated for the Heisenberg model…
Diabatic states and the couplings between them are important for quantifying, elucidating, and predicting the rates and mechanisms of many chemical and biochemical processes. Here, we propose and investigate approaches to accurately compute…
Analysis of higher-order correlation functions has become a powerful tool for investigating interacting many-body systems in quantum simulators, such as quantum gas microscopes. Experimental measurements of mixed spin-charge correlation…
The local electronic structure of YBa2Cu3O7 has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been investigated. The electric field gradients at the copper and…
It is now widely accepted that the antiferromagnetic coupling within high temperature superconductors strongly exhibits a profound correlation with the upper limit of superconducting transition temperature these materials can reach. Thus,…
This report reviews recent progress in computing Kubo formulas for general interacting Hamiltonians. The aim is to calculate electric and thermal magneto-conductivities in strong scattering regimes where Boltzmann equation and Hall…
We summarize two geometrical approaches to analytically evaluate higher-fold Mellin-Barnes (MB) integrals in terms of hypergeometric functions. The first method is based on intersections of conic hulls, while the second one, which is more…
Quantum interference in Aharonov-Bohm (AB) ring structure provides additional control of spin at mesoscopic scale. We propose a scheme for spin filter by studying the coherent transport through the AB structure with lateral magnetic…
Elucidating the physics of the single-orbital Hubbard model in its intermediate coupling regime is a key missing ingredient to our understanding of metal-insulator transitions in real materials. Using recent non-perturbative many-body…
We build a microscopic model to study the intra- and inter-layer superexchange due to electrons hopping in chromium trihalides ($\mathrm{CrX}_3$, X= Cl, Br, and I). In evaluating the superexchange, we identify the relevant intermediate…
We present a microscopic description of molecular magnets by the multi-orbital Hubbard model, which includes the correlated hopping term, i.e. the dependence of electron hopping amplitude between orbitals on the degree of their occupancy.…
The effect of dipolar and exchange interactions within pairs of paramagnetic electronic states on Pauli-blockade-controlled spin-dependent transport and recombination rates during magnetic resonant spin excitation is studied numerically…
A central theme in chemistry is the understanding of the mechanisms that drive chemical transformations. A well-known, highly cited mechanism in organometallic chemistry is the superexchange mechanism in which unpaired electrons on two or…