Related papers: Real-space first-principles approach to orbitronic…
Electron transport properties in nanostructures can be modeled, for example, by using the semiclassical Wigner formalism or the quantum mechanical Green's functions formalism. We compare the performance and the results of these methods in…
This study presents a physics-informed neural network (PINN) framework for reactive transport modeling for simulating fast bimolecular reactions in porous media. Accurate characterization of chemical interactions and product formation in…
We develop a theory of thermal fluctuations of spin density emerging in a two-dimensional electron gas. The spin fluctuations probed at spatially separated spots of the sample are correlated due to Brownian motion of electrons and spin-obit…
We present a method for performing atomistic spin dynamic simulations. A comprehensive summary of all pertinent details for performing the simulations such as equations of motions, models for including temperature, methods of extracting…
We present a generalized approach for computing electron conductance and I-V characteristics in multiterminal junctions from first-principles. Within the framework of Keldysh theory, electron transmission is evaluated employing an O(N)…
We describe the screened Korringa-Kohn-Rostoker (KKR) method and the third-generation linear muffin-tin orbital (LMTO) method for solving the single-particle Schroedinger equation for a MT potential. The simple and popular formalism which…
Mean motion resonances are a common feature of both our own Solar System and of extrasolar planetary systems. Bodies can be trapped in resonance when their orbital semi-major axes change, for instance when they migrate through a…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
We compute the spin-orbit torque in a transition metal heterostructure using Slater-Koster parameterization in the two-center tight-binding approximation and accounting for d-orbitals only. In this method, the spin-orbit coupling is modeled…
We provide an analytical approximation to the dynamics in each of the three most important low order secondary resonances (1:1, 2:1, and 3:1) bifurcating from the synchronous primary resonance in the gravitational spin-orbit problem. To…
The recently introduced classification of two-dimensional insulators in terms of topological crystalline invariants has been applied so far to "obstructed" atomic insulators characterized by a mismatch between the centers of the electronic…
While the enhancement of the spin-space symmetry from the usual $\mathrm{SU}(2)$ to $\mathrm{SU}(N)$ is promising for finding nontrivial quantum spin liquids, its realization in magnetic materials remains challenging. Here we propose a new…
We report on a dynamical mean-field theoretical analysis of emerging low-temperature phases in multicomponent gases of fermionic alkaline-earth(-like) atoms in state-dependent optical lattices. Using the example of $^{173}$Yb atoms, we show…
Material disorders are one of the major sources of noise and loss in solid-state quantum devices, whose behaviors are often modeled as two-level systems (TLSs) formed by charge tunneling between neighboring sites. However, the role of their…
Spin properties of organic molecules have attracted great interest for their potential applications in spintronic devices and quantum computing. Fe-tetraphenyl porphyrin (FeTPP) is of particular interest for its robust magnetic properties…
We propose possible approaches for the quantum simulation of itinerant spin-carrying particles in a superconducting qubit-resonator array. The standard Jaynes-Cummings-Hubbard setup considered in several recent studies can readily be used…
Orbitally degenerate systems provide a promising platform for realizing novel quantum phases driven by spin-orbital exchange interactions, as described by the Kugel-Khomskii model. Spinel vanadates, in which orbital degrees of freedom…
We present the results of a numerical investigation of charged-particle transport across a synthesized magnetic configuration composed of a constant homogeneous background field and a multiscale perturbation component simulating an effect…
A variational formulation of the time--dependent linear response based on the Sternheimer method is developed in order to make practical ab initio calculations of dynamical spin susceptibilities of solids. Using gradient density functional…
This review discusses progress in efficient solvers which have as their foundation a representation in real space, either through finite-difference or finite-element formulations. The relationship of real-space approaches to linear-scaling…