Related papers: Deriving \textit{ab initio} model Hamiltonians for…
Transition metal dichalcogenides (TMDs) are known to have a wide variety of magnetic structures by hosting other transition metal atoms in the van der Waals gaps. To understand the chemical trend of the magnetic properties of the…
The first part of this article centers on the fact that key features of the dynamical response of weakly-correlated materials (the alkalis, Al), have been found experimentally to differ qualitatively from simple-model behavior. In the…
Due to advances in computer hardware and new algorithms, it is now possible to perform highly accurate many-body simulations of realistic materials with all their intrinsic complications. The success of these simulations leaves us with a…
The geometric approach to mechanics based on the Jacobi metric allows to easily construct natural mechanical systems which are integrable (actually separable) at a fixed value of the energy. The aim of the present paper is to investigate…
Particle-based simulations are an essential tool for the study of biochemical systems for scales between molecular/Brownian dynamics and the reaction-diffusion master equation. These simulations utilise proximity-based reaction conditions…
We consider a single particle tunnelling in a tight-binding model with nearest-neighbour couplings, in the presence of a periodic high-frequency force. An effective Hamiltonian for the particle is derived using an averaging method…
We consider nonadiabatic transitions in explicitly time-dependent systems with Hamiltonians of the form $\hat{H}(t) = \hat{A} +\hat{B} t + \hat{C}/t$, where $t$ is time and $\hat{A}$, $\hat{B}$, $\hat{C}$ are Hermitian $N\times N$ matrices.…
We discuss the time evolution of physical finite dimensional systems which are modelled by non-hermitian Hamiltonians. We address both general non-hermitian Hamiltonians and pseudo-hermitian ones. We apply the theory of Krein Spaces to…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
The localized states within the Heisenberg model of magnetism should be represented by best localized Wannier functions forming a unitary transformation of the Bloch functions of the narrowest partly filled energy bands in the metals.…
Simulation of mesoscopic nanostructures is a central challenge in condensed matter physics and device applications. First-principles methods provide accurate electronic structures but are computationally prohibitive for large systems, while…
In the band theory, first-principles calculations, the tight-binding method and the effective $k\cdot p$ model are usually employed to investigate the electronic structure of condensed matters. The effective $k\cdot p$ model has a compact…
We developed a new physical model to predict macroscopic properties of inorganic molten systems using a realistic description of inter-atomic interactions. Unlike the conventional approach, which tends to overestimate viscosity by several…
Time crystals, a unique non-equilibrium quantum phenomenon with promising applications in current quantum technologies, mark a significant advance in quantum mechanics. Although traditionally studied in atom-cavity and optical lattice…
There is growing interest to investigate states of matter with topological order, which support excitations in the form of anyons, and which underly topological quantum computing. Examples of such systems include lattice spin models in two…
Atomistic modeling is a widely employed theoretical method of computational materials science. It has found particular utility in the study of magnetic materials. Initially, magnetic empirical interatomic potentials or spin-polarized…
We formulate a non-relativistic Hamiltonian in order to describe the interaction between a moving dielectric membrane and radiation pressure. Such a Hamiltonian is derived without making use of the single-mode adiabatic approximation, and…
This letter introduces ab initio study of the full activation-volume tensor of crystalline defects as a means to make contact with mechanical response experiments. We present a theoretical framework for prediction of the internal friction…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
We investigate the physics of quasicrystalline models in the presence of a uniform magnetic field, focusing on the presence and construction of topological states. This is done by using the Hofstadter model but with the sites and couplings…