Related papers: Wavefunction-based correlated ab initio calculatio…
We use the Berry-phase-based theory of macroscopic polarization of dielectric crystals formulated in terms of Wannier functions, and state-of-the-art Gaussian basis functions, to obtain benchmark ab initio Hartree-Fock values of the Born…
We discuss the calculation of crystal field splittings using Wannier functions and show how the ligand field contributions can be separated from the bare Coulomb contribution to the crystal field by constructing sets of Wannier functions…
We present a comprehensive study of generalized Wigner crystals across various filling factors for system sizes up to 162 holes employing Hartree-Fock theory and explicitly correlated wave function approaches. While we find broad agreement…
We introduce a Wannier-type formulation of periodic local vibrational mode theory that yields real-space-localized vibrational modes associated with individual internal coordinates in crystalline solids. These modes are constructed as…
We study the structural effects produced by the quantization of vibrational degrees of freedom in periodic crystals at zero temperature. To this end we introduce a methodology based on mapping a suitable subspace of the vibrational manifold…
Correlated materials are known to display qualitatively distinct emergent behaviors at low energy. Conveniently, upon absorbing rapid quantum fluctuations, these rich low-energy behaviors can always be effectively described by dressed…
In materials with strong electron-phonon (e-ph) interactions, charge carriers can distort the surrounding lattice and become trapped, forming self-localized (small) polarons. We recently developed an ab initio approach based on canonical…
Ground and excited states of a confined negative Hydrogen ion has been pursued under Kohn-Sham density functional approach by invoking a physically motivated work-function-based exchange potential. The exchange-only results are of near…
We determine the wave functions for arbitrarily polarized quantum Hall states by employing the doublet model which has been proposed recently to describe arbitrarily polarized quantum Hall states. Our findings recover the well known fully…
We introduce an approach to derive realistic Coulomb interaction terms in free standing layered materials and vertical heterostructures from ab-initio modelling of the corresponding bulk materials. To this end, we establish a combination of…
Using the Green's function formalism, an ab initio theory for band structures of crystals is derived starting from the Hartree-Fock approximation. It is based on the algebraic diagrammatic construction scheme for the self-energy which is…
We present a holographic calculation of energy correlators in a simple model of confinement based on a warped extra dimension with an IR brane. For small distances we reproduce the constant correlators of a strongly-coupled conformal field…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
We present a study of VO2 in the rutile and monoclinic (M1) phases by means of all-electron full-potential LMTO GW calculation. Full frequency dependence and the off-diagonal matrix elements of the self-energy are taken into account. As a…
The method of the space dependent basis is applied to study electronic spinors in a crystal. The crystal in the momentum space is described by the Brillouine zone which might contains obstructions or degeneracies for which requires…
As the electronic charge distribution in a wide quantum well is tuned from a single-layer through an interacting bilayer configuration to weakly-coupled parallel layers, we observe an insulating phase concurrently manifesting a dramatic…
We consider an electrostatically induced square lattice of quantum dots and study the role of electron-electron correlations in the resulting electronic features of the system. We utilize the Wannier functions methodology in order to…
We present a first-principles scheme that allows the orbital magnetization of a magnetic crystal to be evaluated accurately and efficiently even in the presence of complex Fermi surfaces. Starting from an initial electronic-structure…
We show that two-dimensional band insulators, with vanishing bulk polarization, obey bulk-and-edge to corner charge correspondence stating that the knowledge of the bulk and the two corresponding ribbon band structures uniquely determines…
Accurate wave-function descriptions of pristine and defected solids remain challenging due to the simultaneous presence of finite-size, basis-set, and correlation errors. While embedding techniques alleviate finite-size effects and…