相关论文: First-principles approach to Non-Collinear Magneti…
We have investigated the interplay between magnetic and structural degrees of freedom in elemental Mn. The equilibrium volume is shown to depend critically on the magnetic interactions between the Mn atoms. While the standard…
Building upon the worldline effective field theory (EFT) formalism for spinning bodies developed for the Post-Newtonian regime, we generalize the EFT approach to Post-Minkowskian (PM) dynamics to include rotational degrees of freedom in a…
We propose a new mechanism of nonlinear nonreciprocal transport in magnetic systems. By considering a noncoplanar magnetic ordering on a bilayer triangular lattice, we clarify that a local scalar chirality degree of freedom is a source of…
We compare three distinct computational approaches based on first-principles calculations within density functional theory to explore the magnetic exchange and the Dzyaloshinskii-Moriya interactions (DMI) of a Co monolayer on Pt(111),…
External non-uniform magnetic fields acting on molecules induce non-collinear spin-densities and spin-symmetry breaking. This necessitates a general two-component Pauli spinor representation. In this paper, we report the implementation of a…
Iron-based superconductors display a variety of magnetic phases originating in the competition between electronic, orbital, and spin degrees of freedom. Previous theoretical investigations of the multi-orbital Hubbard model in one dimension…
Quantum dynamics of strongly correlated systems is a challenging problem. Although the low energy fractional excitations of one dimensional integrable models are often well-understood, exploring quantum dynamics in these systems remains…
In 3d-electron magnetic systems, the magnetic structures that transform each other by spin rotation have very close degenerate energies due to small spin-orbit coupling and can be easily controlled by chemical substitution and external…
The strong interaction, i.e., quantum chromodynamics at the low energy nuclear regime, is notoriously known to be challenging for predictive modeling. Here, we use the simplest possible nuclear effective field theory (EFT), and show that in…
The problem of electron resonant and non-resonant scatterings on two magnetized barriers is studied in the one-dimension. The transfer-matrix is built up to exactly calculate the coefficient of the electron transmittance through the system…
An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The…
In the well-known Kohn-Sham theory in Density Functional Theory, a fictitious non-interacting system is introduced that has the same particle density as a system of $N$ electrons subjected to mutual Coulomb repulsion and an external…
The discovery of two-dimensional (2D) van der Waals magnets opened unprecedented opportunities for the fundamental exploration of magnetism in quantum materials and the realization of next generation spintronic devices. Here, based on a…
The magnetic force theorem provides convenient ways to study exchange interactions in magnetic systems. However, it is well known that short range interactions in itinerant magnetic systems are poorly described with the conventional use of…
The spin-charge coupled dynamics in a thin, magnetized metallic system are investigated. The effective driving force acting on the charge carriers is generated by a dynamical magnetic texture, which can be induced, e.g., by a magnetic…
We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional…
We theoretically consider a Josephson junction formed by a ferromagnetic spacer with a strong spin-orbit interaction or a magnetic spin valve, i.e., a bilayer with one static and one free layer. Electron spin transport facilitates a…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding to the complete exchange-correlation energy expression…