Electron correlation in solids via density embedding theory
نویسندگان
چکیده
منابع مشابه
Electron-phonon coupling in metallic solids from density functional theory
We present a study of electron-phonon coupling and superconductivity in metallic systems, based on first-principles electronic structure and linear response calculations. Our results are based on the density functional theory and are derived by using the full-potential linear muffin-tin orbitals method. In particular, calculations for phonon spectra, Eliashberg spectral function, and electron-p...
متن کاملTreatment of Correlation Effects in Electron Momentum Density: Density Fuctional Theory and Beyond
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in solids. In order to go beyond the framework of the density functional theory (DFT), we consider for the correlated system a BCS-like approach in which we start wi...
متن کاملComment on “ Berry phase correction to electron density in solids ”
Comment on " Berry phase correction to electron density in solids " by Xiao et al. Abstract The main result of Xiao et al. In a recent paper on the semiclassical dynamics of a Bloch electron, Xiao, Shi and Niu [1] claim that, due to a Berry curvature term, Liouville's theorem on the conservation of the phase-space volume element would be violated, a fact which would have been overlooked so far....
متن کاملEmbedding wave function theory in density functional theory.
We present a framework for embedding a highly accurate coupled-cluster calculation within a larger density functional calculation. We use a perturbative buffer to help insulate the coupled-cluster region from the rest of the system. Regions are defined, not in real space, but in Hilbert space, though connection between the two can be made by spatial localization of single-particle orbitals. Rel...
متن کاملBerry phase correction to electron density of states in solids.
Liouville's theorem on the conservation of phase-space volume is violated by Berry phase in the semiclassical dynamics of Bloch electrons. This leads to a modification of the phase-space density of states, whose significance is discussed in a number of examples: field modification of the Fermi-sea volume, connection to the anomalous Hall effect, and a general formula for orbital magnetization. ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2014
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4891861