Related papers: Efficient Computation of the Long-Range Exact Exch…
We show how to describe Coulomb renormalization effects and dielectric screening in semiconductors and semiconductor nanostructures within a first-principles density-matrix description. Those dynamic variables and approximation schemes…
Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) functional for a wide range of semiconductors, tackling the…
Many computer vision and human-computer interaction applications developed in recent years need evaluating complex and continuous mathematical functions as an essential step toward proper operation. However, rigorous evaluation of this kind…
We present the new Coherent Exclusive Exponentiation (CEEX), the older Exclusive Exponentiation (EEX) and the semi-analytical Inclusive Exponentiation (IEX) for the process $e^+e^-\to f\bar{f} +n\gamma$, $f=\mu,\tau,d,u,s,c,b$ with validity…
We present a screened exact-exchange (SXX) method for the efficient and accurate calculation of the optical properties of solids, where the screening is achieved through the zero-wavevector limit of the inverse dielectric function. The SXX…
Various many-body perturbation theory techniques for calculating electron behavior rely on {\it W}, the screened Coulomb interaction. Computing {\it W} requires complete knowledge of the dielectric response of the electronic system, and the…
In Paper I, the effective one-electron potentials (OEP) method was introduced and demonstrated as an efficient approach to reduce the computational cost of evaluation of the charge-transfer interaction energy within the effective fragment…
An eikonal expansion is developed in order to provide systematic corrections to the eikonal approximation through order 1/k^2, where k is the wave number. The expansion is applied to wave functions for the Klein-Gordon equation and for the…
By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be…
We compare the ability of four popular hybrid density functionals (B3LYP, B3PW91, HSE, and PBE0) for predicting band gaps of semiconductors and insulators over a large benchmark set using a consistent methodology. We observe no significant…
We present a numerical integration scheme for evaluating the convolution of a Green's function with a screened Coulomb potential on the real axis in the GW approximation of the self energy. Our scheme takes the zero broadening limit in…
Quasi-2D Coulomb systems are of fundamental importance and have attracted much attention in many areas nowadays. Their reduced symmetry gives rise to interesting collective behaviors, but also brings great challenges for particle-based…
A systematic way of improving exchange-correlation energy functionals of density functional theory has been to make them satisfy more and more exact relations. Starting from the initial GGA functionals, this has culminated into the recently…
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is…
The evaluation of electrostatic energy for a set of point charges in a periodic lattice is a computationally expensive part of molecular dynamics simulations (and other applications) because of the long-range nature of the Coulomb…
For exchange-correlation functionals that depend explicitly on the Kohn-Sham orbitals, the potential $V_{\mathrm{xc}\sigma}(\re)$ must be obtained as the solution of the optimized effective potential (OEP) integral equation. This is very…
Without the use of any empirical fitting to experimental or high-level ab initio data, we present a double-hybrid density functional approximation for the exchange-correlation energy, combining the exact Hartree-Fock exchange and…
The accuracy of effective masses predicted by density functional theory depends on the exchange-correlation functional employed, with nonlocal hybrid functionals giving more accurate results than semilocal functionals. In this article, we…
Based on an approach recently proposed by us, simultaneous $\chi^{2}$-analyses are performed for elastic scattering, direct reaction (DR) and fusion cross sections data for the $^{6}$He+$^{209}$Bi system at near-Coulomb-barrier energies to…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…