Related papers: Comparison between exact and semilocal exchange po…
We have calculated the correlation energy of the homogeneous electron gas (HEG) and the dissociation energy curves of molecules with covalent bonds from a novel implementation of the adiabatic connection fluctuation dissipation (ACFD)…
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…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
The Hartree-Fock exchange operator is an integral operator arising in the Hartree-Fock method and replaced by a multiplicative operator (a local potential) in Kohn-Sham density functional theory. This article presents a detailed analysis of…
We start from a parity-breaking MCS QED$_{3}$ model with spontaneous breaking of the gauge symmetry as a framework for evaluation of the electron-electron interaction potential and for attainment of numerical values for the e-e bound state.…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
We present an efficient and robust semi-analytical formulation to compute the electric potential due to arbitrary-located point electrodes in three-dimensional cylindrically stratified media, where the radial thickness and the medium…
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 GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated…
The choice of exchange functional is a critical factor in determining the energy bandgap of semiconductors. Ab initio calculations using different exchange functionals, including the conventional generalized-gradient approximation (GGA)…
Finding accurate exchange-correlation (XC) functionals remains the defining challenge in density functional theory (DFT). Despite 40 years of active development, the desired chemical accuracy is still elusive with existing functionals. We…
This work reports a theoretical study of the x-ray absorption near-edge structure spectra at both the Cu and the Mn K-edge in several Cu$_2$MnM (M= Al, Sn and In) Heusler alloys. Our results show that {\it ab-initio} single-channel…
Modeling the dynamics of non-bound states in molecules requires an accurate description of how electronic motion affects nuclear motion and vice-versa. The exact factorization (XF) approach offers a unique perspective, in that it provides…
The modified local spin density functional and the related local potential for excited states is tested by employing the ionization potential theorem. The functional is constructed by splitting $k$-space. Since its functional derivative…
We study metallization of molecular hydrogen under pressure using exact exchange (EXX) Kohn-Sham density-functional theory in order to avoid well-known underestimates of band gaps associated with standard local-density or…
We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free…
There are several approximations to the exchange-correlation functional in density-functional theory that accurately predict total energy-related properties of many-electron systems, such as binding energies, bond lengths, and crystal…
Density function theory is the workhorse of modern electronic structure theory. However, its accuracy in practical calculations is limited by the choice of the exchange-correlation potential. In this respect, two-dimensional materials pose…
The reliability of density-functional calculations hinges on accurately approximating the unknown exchange-correlation (xc) potential. Common (semi-)local xc approximations lack the jump experienced by the exact xc potential as the number…