相关论文: Self-interaction correction with Wannier functions

This paper examines the Landau-Ginzburg theory in the presence of spatial Chern-Simons interactions, which typically emerge in Weyl semimetals due to domain-wall motion. We demonstrate that the incorporation of a purely spatial Chern-Simons…

A new type of effective atomic pseudopotential for passivation of semiconductor surfaces is presented. It is shown that the spherical approximation used in the effective and empirical pseudopotential methods is not suitable for describing…

We investigate a highly-nonlocal generalization of the Lindhard function, given by the jellium-with-gap model. We find a band-gap-dependent gradient expansion of the kinetic energy, which performs noticeably well for large atoms. Using the…

We report two surprising results regarding the nature of the spatial broken symmetries in the two-dimensional (2D), quarter-filled band with strong electron-electron interactions. First, in direct contradiction to the predictions of…

We present the formalism and demonstrate the use of the overlapping muffin-tin approximation (OMTA). This fits a full potential to a superposition of spherically symmetric short-ranged potential wells plus a constant. For one-electron…

For the kinetic energy of 1d model finite systems the leading corrections to local approximations as a functional of the potential are derived using semiclassical methods. The corrections are simple, non-local functionals of the potential.…

The complete two-loop correction to the quark propagator, consisting of the spider, rainbow, gluon bubble and quark bubble diagrams, is evaluated in the noncovariant light-cone gauge (lcg). (The overlapping self-energy diagram had already…

We consider a massless and minimally coupled self interacting quantum scalar field theory in the inflationary de Sitter background of dimension four. The self interaction potential is taken to be either quartic, $\lambda \phi^4/4!$, or…

Maximally-localized Wannier functions are quantum wavefunctions resembling atomic orbitals that are used to describe electrons in condensed matter. Since their introduction in 1997, these functions have become ubiquitous in ab initio…

Quantum mechanics in phase space (or deformation quantization) appears to fail as an autonomous quantum method when infinite potential walls are present. The stationary physical Wigner functions do not satisfy the normal eigen equations,…

We present a detailed comparison of a Local Group dwarf galaxy analogue evolved in two cosmological models: the standard $\Lambda$CDM and a self-interacting dark matter (SIDM) model with a velocity-dependent cross-section. Both simulations…

We develop a theory of a pseudogap state appearing near the superconductor-insulator transition in strongly disordered metals with attractive interaction. We show that such an interaction combined with the fractal nature of the single…

The hyperfine structure (HFS) of a bound electron is modified by the self-interaction of the electron with its own radiation field. This effect is known as the self-energy correction. In this work, we discuss the evaluation of higher-order…

The self-screening error in electronic structure theory is the part of the self-interaction error that would remain within the $GW$ approximation if the exact dynamically screened Coulomb interaction, $W$, were used, causing each electron…

Amplitudes for the reaction $\pi^-p\to \Lambda K^0$ are reconstructed from data on the differential cross section $d\sigma/d\Omega$, the recoil polarization $P$, and on the spin rotation parameter $\beta$. At low energies, no data on…

We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…

Ubiquitous Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the Density Functional Theory (DFT). However, the commonly…

The LDA-1/2 method for self-energy correction is a powerful tool for calculating accurate band structures of semiconductors, while keeping the computational load as low as standard LDA. Nevertheless, controversies remain regarding the…

A new implementation is proposed for including van der Waals interactions in Density Functional Theory using the Maximally-Localized Wannier functions. With respect to the previous DFT/vdW-WF method, the present DFT/vdW-WF2 approach, which…

Lambda- Cold Dark Matter (LambdaCDM) has been successful at explaining the large-scale structures in the universe but faces severe issues on smaller scales when compared to observations. Introducing self-interactions between dark matter…