Related papers: Population Analysis with Wannier Orbitals
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 present an ab-initio density-functional-theory approach for calculating electron-phonon interactions within the projector augmented-wave method. The required electron-phonon matrix elements are defined as the second derivative of the…
The electronic ground state of a periodic crystalline solid is usually described in terms of extended Bloch orbitals; localized Wannier functions can alternatively be used. These two representations are connected by families of unitary…
We explore dynamics of a density pulse induced by a local quench in a one-dimensional electron system. The spectral curvature leads to an "overturn" (population inversion) of the wave. We show that beyond this time the density profile…
We investigate a recently developed approach [P. L. Silvestrelli, Phys. Rev. Lett. 100, 053002 (2008); J. Phys. Chem. A 113, 5224 (2009)] that uses maximally localized Wannier functions to evaluate the van der Waals contribution to the…
We derive an effective low-energy Hamiltonian for potassium loaded zeolite A, a unique ferromagnet from non-magnetic elements. We perform ab initio density functional calculations and construct maximally localized Wannier functions for…
Modifications of spin-splitting dispersion relations and density of states for electrons in non-symmetric heterostructures under in-plane magnetic field are studied within the envelope function formalism. Spin-orbit interactions, caused by…
Inspired by the problem of elastic wave scattering on wrinkled interfaces, we studied the scattering of ballistic electrons on a wrinkled potential energy region. The electron transmission coefficient depends on both wrinkle amplitude and…
Electron resonant scattering by high-frequency electromagnetic whistler-mode waves has been proposed as a mechanism for solar wind electron scattering and pre-acceleration to energies that enable them to participate in shock drift…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
Binary population synthesis simulations allow detailed modelling of gravitational-wave sources from a variety of formation channels. These population models can be compared to the observed catalogue of merging binaries to infer the…
The description of the electron wavefunctions in atoms is generalized to the fractional Fourier series. This method introduces a continuous and infinite number of chirp basis sets with linear variation of the frequency to expand the…
By the use of complete orthonormal sets of nonrelativistic scalar orbitals introduced by the author in previous papers the new complete orthonormal basis sets for two- and four-component spinor wave functions, and Slater spinor orbitals…
Modern extensions of density functional theory such as the density functional theory plus U and the density functional theory plus dynamical mean-field theory require choices, including selection of variable (charge vs spin density) for the…
We study a system of interacting electrons on a one-dimensional quantum ring using exact diagonalization and the variational quantum Monte Carlo method. We examine the accuracy of the Slater-Jastrow -type many-body wave function and compare…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…
Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this work we analyze for a one-dimensional model of a…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
The potential scattering of electrons carrying non--zero quanta of the orbital angular momentum (OAM) is studied in a framework of the generalized Born approximation, developed in our recent paper by Karlovets \textit{et al.}, Phys. Rev. A.…
We present a code-independent compact representation of one-electron wavefunctions and other volumetric data (electron density, electrostatic potential, etc.) produced by electronic-structure calculations. The compactness of the…