相关论文: Magnons from time-dependent density-functional per…

This thesis is devoted to ab initio calculations of ground and excited state properties of different systems within density functional theory and time dependent density functional theory. From the numerical point of view we implemented an…

We study the spin-1 excitation spectra of the flatband ferromagnetic phases in interacting topological insulators. As a paradigm, we consider a quarter filled square lattice Hubbard model whose free part is the $\pi$ flux state with…

In ordered quantum magnets where interactions between elementary excitations dominate over their kinetic energy, perturbative approaches often fail, making non-perturbative methods essential to capture spectral features such as bound states…

We study the doping evolution of spin excitations in a 1D Hubbard model and its downfolded spin Hamiltonians, by using exact diagonalization combined with cluster perturbation theory. In all models, we observe hardening (softening) of spin…

Magnetic topological insulators and semi-metals have a variety of properties that make them attractive for applications including spintronics and quantum computation, but very few high-quality candidate materials are known. In this work, we…

We derive and analyse the equation of motion for the spin degrees of freedom within time-dependent spin-density-functional theory (TD-SDFT). Results are (i) a prescription for obtaining many-body corrections to the single-particle spin…

We present a first-principles investigation of the structural, electronic, and magnetic properties of pyrolusite ($\beta$-MnO$_2$) using conventional and extended Hubbard-corrected density-functional theory (DFT+$U$ and DFT+$U$+$V$). The…

Density functional theory augmented with Hubbard-$U$ corrections (DFT+$U$) is currently one of the widely used methods for first-principles electronic structure modeling of insulating transition metal oxides (TMOs). Since $U$ is relatively…

A density functional theory (DFT) approach to computing transition metal oxide heat of formation without adjustable parameters is presented. Different degrees of $d$-electron localization in oxides are treated within the DFT+$U$ approach…

Within time-dependent density functional theory, combined with the Korringa-Kohn-Rostoker Green functions, we devise a real space method to investigate spin dynamics. Our scheme enables one to deduce the Coulomb potential which assures a…

Machine learning potentials have emerged as a powerful tool to extend the time and length scales of first principles-quality simulations. Still, most machine learning potentials cannot distinguish different electronic spin orientations and…

We suggest the method for direct ab initio calculation of magnons in complex collinear magnets. The method is based on the density-functional-theory calculation under two different constraints: one constraint governs the change of the…

Within the framework of time-dependent density functional theory combined with the Korringa-Kohn-Rostoker Green function formalism, we present a real space methodology to investigate dynamical magnetic excitations from first-principles. We…

Altermagnetism has been proposed as a new type of magnetism, simultaneously exhibiting compensated spin moments in real space and spin-split electronic bands in reciprocal space. Alternating chiral magnon splitting is considered a unique…

Energy dissipation is studied for a hard magnetic tip that scans a soft magnetic substrate. The dynamics of the atomic moments are simulated by solving the Landau-Lifshitz-Gilbert (LLG) equation numerically. The local energy currents are…

Phonon properties of realistic materials are routinely calculated within the Density Functional Perturbation Theory\,(DFPT). This is a semi--classical approach where the atoms are assumed to oscillate along classical trajectories immersed…

Time-dependent density-functional theory (TDDFT) is a powerful tool to study the non-equilibrium dynamics of inhomogeneous interacting many-body systems. Here we show that the simple adiabatic local-spin-density approximation for the…

We apply our recently developed resonance perturbation theory to describe the dynamics of magnetization in paramagnetic spin systems interacting simultaneously with local and collective bosonic environments. We derive explicit expressions…

Density functional theory (DFT) has been widely applied to a variety of realistic materials but often struggles to explain the properties of correlated systems. The DFT + U method, which introduces a Hubbard U correction to the DFT, has…

The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the…