Related papers: Modeling warm dense matter formation within tight …
We examine thermal warm dark matter (WDM) models that are being probed by current constraints, and the relationship between the particle dark matter spin and commensurate thermal history. We find significant corrections to the linear matter…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
Motivated by the recent discovery of Dirac nodal line in the single-component molecular conductor [Pt(dmdt)$_{2}$], we propose a three-orbital tight-binding model based on the Wannier fitting of the first-principles calculation, and address…
Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, in the…
We show that for any liquid or solid with strong correlation between its $NVT$ virial and potential-energy equilibrium fluctuations, the temperature is a product of a function of excess entropy per particle and a function of density,…
Atomistic simulations of the experimental W L$_3$-edge extended X-ray absorption fine structure (EXAFS) of bcc tungsten at T = 300 K were performed using classical molecular dynamics (MD) and reverse Monte Carlo (RMC) methods. The MD-EXAFS…
We present a new model of warm dense matter that represents an intermediate approach between the relative simplicity of ''one-ion'' average atom models and the more realistic but computationally expensive ab initio simulation methods.…
Topological materials hold great promise for developing next-generation devices with transport properties that remain resilient in the presence of local imperfections. However, their susceptibility to thermal noise has posed a major…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
We study theoretically ultracold collisions in quasi one-dimensional optical traps for bosonic and fermionic reactive molecules in the presence of a periodic potential along the trap axis. Elastic, reactive, and umklapp processes due to…
We consider the evolution of non-thermal dark matter perturbations in models which contain both Weakly Interacting Massive Particles (WIMPs) and axions. Using constraints from existing observations we examine the percentage of WIMPs and…
Understanding quantum many-body states of correlated electrons is one main theme in modern condensed matter physics. Given that the Fermi-Hubbard model, the prototype of correlated electrons, has been recently realized in ultracold optical…
Warm dense matter systems created in the laboratory are highly dynamical. In such cases electron dynamics is often needed to accurately simulate the evolution and properties of the system. Large systems force one to make simple…
Since electronic and magnetic properties of many transition-metal oxides can be efficiently controlled by external factors such as the temperature, pressure, electric or magnetic field, they are regarded as promising materials for various…
We derive a method to study the phase diagram for high temperature superconductors (HTCS). Our starting point is the Hubbard Hamiltonian with a weak attractive interaction to obtain the formation of bound pairs. We consider this attractive…
We discuss the strong interaction regime of the nonlinear Landau-Zener problem coming up at coherent photo- and magneto-association of ultracold atoms. We apply a variational approach to an exact third-order nonlinear differential equation…
The predicted present-day amplitude of matter fluctuations based on cosmic microwave background (CMB) anisotropy data has sometimes been found discrepant with more direct measurements of late-time structure. This has motivated many…
We present the reaction-coordinate polaron-transform (RCPT) framework for generating effective Hamiltonian models to treat nonequilibrium open quantum systems at strong coupling with their surroundings. Our approach, which is based on two…
Order(N) Tight-Binding Molecular Dynamics (TBMD) simulations are performed to investigate the thermal stability of (10,10) metallic Single-Walled Carbon Nanotubes (SWCNT). Periodic boundary conditions (PBC) are applied in axial direction.…
This work presents a modeling framework to represent the thermomechanical behavior of complex materials based on micromechanical dynamics. The framework is applied to nuclear fuel rod elements composed of Zircaloy-2 cladding tubes and…