Related papers: Coupled spin-lattice dynamics from the tight-bindi…
Lattice relaxation profoundly reshapes electronic structures in twisted materials. Prevailing treatments, however, typically rely on large-scale density functional theory (DFT), which is computationally costly and mechanistically opaque.…
Coupled spin-lattice dynamics (SLD) underlie a wide range of magnetic phenomena, yet a unified first-principles framework that propagates both degrees of freedom without empirical parameterization has remained elusive. We present a fully ab…
We present a new method to describe the kinetics of driven lattice gases with particle-particle interactions beyond hard-core exclusions. The method is based on the time-dependent density functional theory for lattice systems and allows one…
There has been great interest in realizing quantum simulators of charged particles in artificial gauge fields. Here, we perform the first quantum simulation explorations of the combination of artificial gauge fields and disorder. Using…
The extended Hubbard Hamiltonian is a widely accepted model for uncovering the effects of strong correlations on the phase diagram of low-dimensional systems, and a variety of theoretical techniques have been applied to it. In this paper…
A dynamics of the precession of coupled atomic moments in the tight-binding (TB) approximation is presented. By implementing an angular penalty functional in the energy that captures the magnetic effective fields self-consistently, the…
Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…
Electron-positron interactions have been utilized in various fields of science. Here we develop time-dependent multi-component density functional theory to study the coupled electron-positron dynamics from first principles. We prove that…
We propose a simple construction of shortcuts to adiabaticity tracking instantaneous stationary states in classical spin systems without knowing tracked stationary states. In our construction, control fields of counter-diabatic driving are…
Coupled, dynamical spin-lattice models provide a unique test ground for simulations investigating the finite-temperature magnetic properties of materials under the direct influence of the lattice vibrations. These models are constructed by…
The adiabatic approximation in open systems is formulated through the effective Hamiltonian approach. By introducing an ancilla, we embed the open system dynamics into a non-Hermitian quantum dynamics of a composite system, the adiabatic…
Moir\'e superlattices have emerged as a versatile platform for exploring a wide range of ex- otic quantum phenomena. Unlike angstrom-scale materials, the moir\'e length-scale system contains a large number of atoms, and its electronic…
A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…
In conventional \textit{ab initio} methodologies, phonons are calculated by solving equations of motion involving static interatomic force constants and atomic masses. The Born-Oppenheimer approximation, where all electronic degrees of…
Motivated by the rapidly growing possibilities for experiments with ultracold atoms in optical lattices we investigate the thermodynamic properties of correlated lattice fermions in the presence of an external spin-dependent random…
We present a methodology based on the N\'{e}el model to build a classical spin-lattice Hamiltonian for cubic crystals capable of describing magnetic properties induced by the spin-orbit coupling like magnetocrystalline anisotropy and…
Atomic-scale modeling of magnetic materials requires precise treatment of coupled spin-lattice degrees of freedom (DOFs). Traditional spin-lattice dynamics (SLD), employing Newtonian equation for lattice evolution and the…
We develop a calculation scheme using \textit{ab initio} tight-binding Hamiltonians to evaluate biquadratic magnetic interactions. This approach relies on the spin cluster expansion combined with the disordered local moment (DLM) method,…
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…
This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…