Related papers: Quasi-non-local gradient-level exchange-correlatio…
We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded systems. Meta-GGA functionals depend on the…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…
Complex potential transformations which add imaginary parts to chosen energy levels are given and qualitatively explained. Unexpected shape similarity of potential perturbations for real and imaginary E-shifts of bound states are exhibited.…
We study correlations of non-affine displacement during simple shear deformation of Cu-Zr bulk metallic glasses in molecular dynamics calculations. In the elastic regime, our calculations show exponential correlation with a decay length…
In this work, we establish that discontinuous Galerkin methods are capable of producing reliable approximations for a broad class of nonlinear variational problems. In particular, we demonstrate that these schemes provide essential…
We model the exchange-correlation (XC) energy density of the Si crystal and atom as calculated by variational Monte Carlo (VMC) methods with a gradient analysis beyond the local density approximation (LDA). We find the Laplacian of the…
This study presents a fractional-order continuum mechanics approach that allows combining selected characteristics of nonlocal elasticity, typical of classical integral and gradient formulations, under a single frame-invariant framework.…
In this paper we study a local and a non-local regularization of the system of nonlinear elastodynamics with a non-convex energy. We show that solutions of the non-local model converge to those of the local model in a certain regime. The…
An analytical expression for the current through a single level quantum dot for arbitrary strength of the on-site electron-electron interaction is derived beyond standard mean-field theory. By describing the localised states in terms of…
A review of the approximations in any time-dependent density functional calculation of excitation energies is given. The single-pole approximation for the susceptibility is used to understand errors in popular approximations for the…
Based on the calculation of the quasiequilibrium statistical sum by means of the functional integration method, we obtained a nonequilibrium statistical operator for the electron subsystem of a semibounded metal in the framework of the…
Our theoretical examination of second and third harmonic generation from metal-based nanostructures predicts that nonlocal and quantum tunneling phenomena can significantly exceed expectations based solely on local, classical…
Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities…
We present data of transport measurements through a metallic nanobridge exhibiting diffusive electron transport. A logarithmic temperature dependence and a zero-bias anomaly in the differential conductance are observed, independent of…
We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms…
In density functional theory (DFT), exact constraints, fundamental mathematical properties of the exchange-correlation (XC) energy and its underlying XC hole, along with paradigm systems such as the uniform electron gas and the hydrogen…
A collisional model of a confined quasi-two-dimensional granular mixture is considered to analyze homogeneous steady states. The model includes an effective mechanism to transfer the kinetic energy injected by vibration in the vertical…
We implement a Becke fuzzy cells type space partitioning scheme for the purposes of exchange-correlation within the GPAW projector augmented-wave method based density functional theory code. Space partitioning is needed in the situation…
We introduce a class of unconditionally energy stable, high order accurate schemes for gradient flows in a very general setting. The new schemes are a high order analogue of the minimizing movements approach for generating a time discrete…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…