Related papers: Relative energetics and structural properties of z…
We investigate the stability of the skyrmion crystal phase in a tetragonal polar system with the Dzyaloshinskii-Moriya interaction by focusing on the symmetry of ordering wave vectors forming the skyrmion crystal. Our analysis is based on…
I review recent results obtained within chiral effective models, on the phase structure of hot quark matter in a strong magnetic background. After a brief introduction, I focus on the results obtained within two chiral models improved with…
We study analytically and numerically the thermoelectric properties of a chain of cold atoms with dipole-dipole interactions placed in an optical periodic potential. At small potential amplitudes the chain slides freely that corresponds to…
Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…
We show that matrix models in Chern-Simons theory admit an interpretation as 1D exactly solvable models, paralleling the relationship between the Gaussian matrix model and the Calogero model. We compute the corresponding Hamiltonians,…
Under high pressure conditions, Zr undergoes a phase transformation from its ambient equilibrium hexagonal close packed $\alpha$ phase to hexagonal $\omega$ phase. Upon returning to ambient conditions, the material displays hysteretic…
Using a unified hadron-quark effective model for the QCD equation of state, this paper studies the phase structure of strongly interacting matter in a wide range of temperature and baryonchemical potential. At small potentials the model…
We carry out both the tight-binding model and the $ab\ initio$ to study the layered silicene, the spin, valley, sublattice degrees of freedom are taken into consider and the effects of electric field, magnetic field, and even the light in…
We extend a tight-binding total energy method to include f-electrons, and apply it to the study of the structural and elastic properties of a range of elements from Be to U. We find that the tight-binding parameters are as accurate and…
Pseudopotentials, tight-binding models, and $k\cdot p$ theory have stood for many years as the standard techniques for computing electronic states in crystalline solids. Here we present the first new method in decades, which we call…
The paper presents the first-principle calculation of the electron-phonon coupling and the temperature dependence of the intrinsic electrical resistivity of the zirconium-hydrogen system with various hydrogen concentrations. The nature of…
We investigate the formation of polycrystalline structures in a class of particle systems. The atomistic energy is modeled as a sum of particle energies that favor atoms being locally isometric to a reference lattice. The discrete frame…
The Hofstadter-Hubbard model captures the physics of strongly correlated electrons in an applied magnetic field, which is relevant to many recent experiments on Moir\'e materials. Few large-scale, numerically exact simulations exists for…
A novel effective Hamiltonian in the subspace of singly occupied states is obtained by applying the Gutzwiller projection approach to a generalized Hubbard model with the interactions between two nearest- neighbor sites. This model provides…
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the…
A multiscale approach was adopted for the calculation of confined states in self-assembled semiconductor quantum dots (QDs). While results close to experimental data have been obtained with a combination of atomistic strain and…
Charge carriers in organic semiconductors form polarons, which are self-localized states stabilized by interactions with their environment. Using a dielectric-stabilized tight-binding model parameterized from first-principles calculations,…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
Barium zirconate BaZrO3 is one of few perovskites that is claimed to retain an average cubic structure down to 0K at ambient pressure, while being energetically very close to a tetragonal phase obtained by condensation of a soft phonon mode…
We apply local orbital basis density functional theory (using SIESTA) coupled with a mapping to the Anderson impurity model to estimate the Coulomb assisted or correlated hybridization between transition metal d-orbitals and ligand…