相关论文: Magnons from time-dependent density-functional per…
Using density functional theory, we investigate fluctuations of the ground state energy of spin-polarized, disordered quantum dots in the metallic regime. To compare to experiment, we evaluate the distribution of addition energies and find…
The simulation of nuclear magnetic resonance (NMR) experiments is a notoriously difficult task, if many spins participate in the dynamics. The recently established dynamic mean-field theory for high-temperature spin systems (spinDMFT)…
Motivated by recent experiments on Mott insulators, in both iridates and ultracold atoms, we theoretically study the effects of magnetic order on the Mott-Hubbard excitons. In particular, we focus on spin-mediated doublon-holon pairing in…
We study two-magnon excitations in resonant inelastic x-ray scattering (RIXS) at the transition-metal $K$-edge. Instead of working with effective Heisenberg spin models, we work with a Hubbard-type model ($d$-$p$ model) for a typical…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Two-dimensional (2D) materials exhibit a wide range of remarkable phenomena, many of which owe their existence to the relativistic spin-orbit coupling (SOC) effects. To understand and predict properties of materials containing heavy…
We generalize the spin-wave expansion in powers of the inverse spin to time-dependent quantum spin models describing rotating magnets or magnets in time-dependent external fields. We show that in these cases, the spin operators should be…
We present a method of calculation of the effective magnetic permeability of magnonic metamaterials containing periodically arranged magnetic inclusions of arbitrary shapes. The spectrum of spin wave modes confined in the inclusions is…
Time-dependent density functional theory is implemented in an all electron solid-state code for the case of fully non-collinear spins. We use this to study laser induced demagnetization in Fe, Co and Ni. It is shown that this…
The real-time dynamics of local magnetic moments exchange coupled to a metallic system of conduction electrons is subject to dissipative friction even in the absence of spin-orbit coupling. Phenomenologically, this is usually described by a…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
In this work, we generalize the local spin analysis of Clark and Davidson [J. Chem. Phys. 115(16), 7382 (2001)] for the partitioning of the expectation value of the molecular spin square operator, $\langle S^2 \rangle$, into atomic…
High sensitivity Faraday rotation spectroscopy is used to measure the fluctuating magnetization noise of non-interacting rubidium atoms under resonant and non-resonant optical probing conditions. The spin noise frequency spectra in…
We present a comparative study of the spatial distribution of the spin density (SD) of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wavefunction theory (WFT). A number of…
Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…
The Hartree-Fock ground state phase diagram of the one-dimensional Hubbard model is calculated, constrained to uniform phases, which have no charge density modulation. The allowed solutions are saturated ferromagnetism (FM), a spiral spin…
The spin wave dispersion relation in both clean and disordered itinerant quantum ferromagnets is calculated. It is found that effects akin to weak-localization physics cause the frequency of the spin-waves to be a nonanalytic function of…
A joint theoretical and experimental investigation is performed to understand the underlying physics of laser-induced demagnetization in Ni and Co films. Experimentally dynamics of spins is studied by determining the time-dependent…
Recent theoretical studies have demonstrated the possibility to excite and sustain noncollinear magnetization states in ferromagnetic nanowires. The resulting state is referred to as a spin-density wave (SDW). SDWs can be interpreted as…
We study the effects of charge degrees of freedom on the spin excitation dynamics in quasi-one dimensional magnetic materials. Using the density matrix renormalization group method, we calculate the dynamical spin structure factor of the…