Related papers: Quasi-non-local gradient-level exchange-correlatio…
Recent progress in manipulating atomic and condensed matter systems has instigated a surge of interest in non-equilibrium physics, including many-body dynamics of trapped ultracold atoms and ions, near-field radiative heat transfer, and…
Using a reverse-engineering method we construct a meta-generalized gradient approximation (meta-GGA) angle-averaged exchange-correlation hole model which has a general applicability. It satisfies known exact hole constraints and can exactly…
With the help of Generalized Estimating Equations, we identify locally D-optimal crossover designs for generalized linear models. We adopt the variance of parameters of interest as the objective function, which is minimized using…
In the framework of ab initio dynamical mean field theory for realistic electronic structure calculations a new perturbation scheme which combine the T-matrix and fluctuating exchange approximations has been proposed. This method is less…
The nonrelativistic many-electron system in the forward, exchange and BCS approximation is considered. In this approximation, which is still quartic in the annihilation and creation operators, the model is explicitly solvable for arbitrary…
We present a new method for the approximate solution of the strongly coupled, nonlinear stress-diffusion problem that appears when modeling hydrogen transport in metals. The most salient feature of the proposed approximation is that it is…
We develop a framework which allows us to prove the essential general quasi-orthogonality for the non-symmetric Johnson-Nedelec finite element/boundary element coupling. General quasi-orthogonality was first proposed in [Axioms of…
We calculate the temperature-dependent elastic constants of palladium, platinum, copper and gold within the quasi-harmonic approximation using a first-principles approach and evaluating numerically the second derivatives of the Helmholtz…
Alternative approach for description of the non-equilibrium phenomena arising in solids at a severe external loading is analyzed. The approach is based on the new form of kinetic equations in terms of the internal and modified free energy.…
We investigate the real-space profile of effective Coulomb interactions in correlated kagome materials. By particularizing to KV$_3$Sb$_5$, Co$_3$Sn$_2$S$_2$, FeSn, and Ni$_3$In, we analyze representative cases that exhibit a large span of…
A new approximate method to calculate exchange-correlation contributions in the framework of first-principles tight-binding molecular dynamics methods has been developed. In the proposed scheme on-site (off-site) exchange-correlation matrix…
We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…
Theoretical descriptions of the spectrum of electronic excitations in real metals have not yet reached a fully predictive, "first-principles" stage. In this paper we begin by presenting brief highlights of recent progress made in the…
We have obtained the equilibrium volumes, bulk moduli, equations of state of the ferromagnetic cubic $\alpha$ and paramagnetic hexagonal $\epsilon$ phases of iron in close agreement with experiment using an ab initio dynamical mean-field…
It is well known that in the gradient expansion approximation to density functional theory (DFT) the gradient and Laplacian of the density make interchangeable contributions to the exchange correlation (XC) energy. This is an arbitrary…
Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…
The existence of a generalized fluctuation-dissipation theorem observed in simulations and experiments performed in various glassy materials is related to the concepts of local equilibration and heterogeneity in space. Assuming the…
We investigate the behavior of three-dimensional (3D) exchange-correlation energy functional approximations of density functional theory in anisotropic systems with two-dimensional (2D) character. Using two simple models, quasi-2D electron…
In our recent works, we used a nearest-neighbor broken bond (NNBB) model to fit the surface energy of Pt, Pd, and Au surfaces [Adv. Theory Simul. 1800127 (2018)]. It was verified that this model could describe the surface energies of above…
We derive a simple analytical expression for the level correlation function of an integrable system. It accounts for both the lack of correlations at smaller energy scales and for global rigidity (level number conservation) at larger…