Related papers: Exchange-Correlation Hole of a Generalized Gradien…
The Pauli kinetic energy enhancement factor $\alpha=(\tau-\tau^W)/\tau^{unif}$ is an important density ingredient, used to construct many meta-generalized gradient approximations (meta-GGA) exchange-correlation (XC) energy functionals,…
We describe a method for calculating the exchange and correlation (XC) contributions to the total energy, effective potential, and stress tensor in the generalized gradient approximation. We avoid using the analytical expressions for the…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
A functional $E_{xc}[\rho(\r,\epsilon)]$ is presented, in which the exchange and correlation energy of an electron gas depends on the local density of occupied states. A simple local parametrization scheme is proposed, entirely from first…
Reverse non-equilibrium molecular dynamics (RNEMD) simulations were used to study heat transport in solvated gold interfaces which have been functionalized with a low molecular weight thiolated polyethylene glycol (PEG). The gold interfaces…
We perform combined resistivity and compressibility studies of two-dimensional hole and electron systems which show the apparent metal-insulator transition - a crossover in the sign of dR/dT with changing density. No thermodynamic anomalies…
We investigate basic hydrogen quantities like the molecular bond length, the molecular dissociation energy and the van-der-Waals interaction in idealized situations in an effort to discern a suitable exchange-correlation functional for the…
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…
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…
Recent progress in the formulation of a fully dynamical local approximation to time-dependent Density Functional Theory appeals to the longitudinal and transverse components of the exchange and correlation kernel in the linear…
Using density functional theory and many-body perturbation theory within a GW approximation, we calculate the electronic structure of a metal-molecule interface consisting of benzene diamine (BDA) adsorbed on Au(111). Through direct…
We present an alternative one-electron equation for resolving many-electron problem to one-electron approximation and including the exchange and correlation effects in an analytical way, thereby fulfilling the requirements for ab initio…
The vertex function ($\Gamma$) within the Green's function formalism encapsulates information about all higher-order electron-electron interaction beyond those mediated by density fluctuations. Herein, we present an efficient approach that…
We perform systematic density functional theory (DFT) calculations to assess the performance of various exchange-correlation potentials $V_{xc}$ in describing the chalcogenide GaM$_4$Q$_8$ lacunar spinels (M=Mo, V, Nb, Ta; Q=S, Se). We…
An exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure…
We study the processes of the electron and hole injection (double injection) into the i-region of graphene-layer and multiple graphene-layer p-i-n structures at the forward bias voltages. The hydrodynamic equations governing the electron…
An alternative multipole expansion of the correlation term is derived. Modified spherical Bessel type functions which simplify as a summation of multiple orders of basic trigonometric functions are generated from this new method. We use…
A curious behavior of electron correlation energy is explored. Namely, the correlation energy is the energy that tends to drive the system toward that of the uniform electron gas. As such, the energy assumes its maximum value when a…
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…
We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…