Related papers: Self-interaction correction with Wannier functions
It is shown that in $d$-dimensional systems, the vertex corrections beyond the random phase approximation (RPA) or GW approximation scales with the power $d-\beta-\alpha$ of the Fermi momentum if the relation between Fermi energy and Fermi…
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…
The non-relativistic large-$Z$ expansion of the exchange energy of neutral atoms provides an important input to modern non-empirical density functional approximations. Recent works report results of fitting the terms beyond the dominant…
Certain excitations, especially ones of long-range charge transfer character, are poorly described by time-dependent density functional theory (TDDFT) when typical (semi-)local functionals are used. A proper description of these excitations…
We investigate within the formalism of Symplectic Quantum Mechanics a two-dimensional non-relativistic strong interacting system that represents the bound heavy quark-antiquark state, where it was considered a linear potential in the…
It is shown that a potential consisting of three Dirac's delta functions on the line with disappearing distances can give rise to the discontinuity in wave functions with the proper renormalization of the delta function strength. This can…
We study the electronic structure of a spherical jellium in the presence of a central Gaussian impurity. We test how well the resulting inhomogeneity effects beyond spherical jellium are reproduced by several approximations of density…
In ab initio pseudopotential calculations within density-functional theory the nonlinear exchange-correlation interaction between valence and core electrons is often treated linearly through the pseudopotential. We discuss the accuracy and…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…
Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…
We consider the family of renormalizable scalar QFTs with self-interacting potentials of highest monomial $\phi^{m}$ below their upper critical dimensions $d_c=\frac{2m}{m-2}$, and study them using a combination of CFT constraints,…
We present a self-consistent, real-space calculation of the Wannier functions of Si and GaAs within density functional theory. We minimize the total energy functional with respect to orbitals which behave as Wannier functions under crystal…
New interactions with Lorentz scalar structure, arising from physics beyond the standard model of electroweak interactions, will induce effective pseudoscalar interactions after renormalization by weak interaction loop corrections. Such…
Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn-Sham eigenvalues are not…
We consider the self-interaction phenomenon in the framework of the Bopp-Podolsky electrodynamics. In the present paper, we obtain the self-interaction potential energy of a charge at rest for the spacetimes with topological defects of two…
The structural and electronic properties of the wurtzite phase of the InAs and GaAs compounds are, for the first time, studied within the framework of Density Functional Theory (DFT). We used the full-potential linearized augmented plane…
We have proposed a method for correcting the Kohn-Sham eigen energies in the density functional theory (DFT) based on the Koopmans theorem using Wannier functions. The method provides a general approach applicable for molecules and solids…
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized by converging on saddle points on the electronic energy…
The DFT/vdW-QHO-WF method, recently developed to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function…