Related papers: Efficient Ab-initio Multiplet Calculations for Mag…
The magnetic anisotropy energy of Fe and Co monatomic nanowires both free-standing and at the step edge of a Pt surface is investigated within the framework of the density-functional theory and local-spin-density (LSDA) approximation.…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
In Hamiltonian systems subjected to periodic perturbations the stable and unstable manifolds of the unstable periodic orbits provide the dynamical "skeleton" that drives the mixing process and bounds the chaotic regions of the phase space.…
We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…
Cobalt ferrite (CoFe$_2$O$_4$) is a prototypical ferrimagnetic spinel oxide whose exceptional magnetic anisotropy, magnetoelastic coupling, and thermal stability underpin applications in spintronics, magnetic hyperthermia, energy…
Studying single-atom magnetic anisotropy on surfaces enables the exploration of the smallest magnetic storage bit that can be built. In this work, magnetic anisotropy of a single rare-earth atom on a surface is studied computationally for…
Transition metal compounds with the $(t_{2g})^4$ electronic configuration are expected to be nonmagnetic atomic singlets both in the weakly interacting regime due to spin-orbit coupling, as well as in the Coulomb dominated regime with…
We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…
We developed a method which performs the coupled adiabatic spin and lattice dynamics based on the tight-binding electronic structure model, where the intrinsic magnetic field and ionic forces are calculated from the converged…
High-throughput computational screening has emerged as a critical component of materials discovery. Direct density functional theory (DFT) simulation of inorganic materials and molecular transition metal complexes is often used to describe…
We present a model intended for rapid sampling of ground and excited state potential energy surfaces for first-row transition metal active sites. The method is computationally inexpensive and is suited for dynamics simulations where (1)…
Favorably scaling numerical time-dependent many-electron techniques such as time-dependent density functional theory (TDDFT) with adiabatic exchange-correlation potentials typically fail in capturing highly correlated electron dynamics. We…
We introduce a machine learning framework that efficiently predicts large-scale proximity-induced magnetism in van der Waals heterostructures, overcoming the high computational cost of density functional theory (DFT). We apply it to…
We propose a data-driven technique to estimate the spin Hamiltonian, including uncertainty, from multiple physical quantities. Using our technique, an effective model of KCu$_4$P$_3$O$_{12}$ is determined from the experimentally observed…
We employ dynamical mean-field theory (DMFT) combined with density functional theory (DFT) and the non-equilibrium Green's function technique to investigate the steady-state transport properties of an Fe/MgO/Fe magnetic tunnel junction…
The molecular compound K$_6$[V$^{IV}_{15}$As$^{III}_6$O$_{42}$(H$_2$O)] $\cdot$ 8H$_2$O, in short V$_{15}$, has shown important quantum effects such as coherent spin oscillations. The details of the spin quantum dynamics depend on the exact…
We present an ab initio derivation method for effective low-energy Hamiltonians of material with strong spin-orbit interactions. The effective Hamiltonian is described in terms of the Wannier function in the spinor form, and effective…
We shed light on the interplay between structure and many-body effects relevant for itinerant ferromagnetism in LaAlO$_3$/SrTiO$_3$ heterostructures. The realistic correlated electronic structure is studied by means of the (spin-polarized)…
Explicit incorporation of magnetic degrees of freedom in machine-learning interatomic potentials (magnetic MLIPs) plays a crucial role in the correct description of magnetic materials and their properties. An important ingredient for…
We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees…