Related papers: Temperature-dependent Electronic Spectral Function…
The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a quantum system exhibits derivative discontinuities with respect to different…
A strong-coupling series expansion for the Green's function and the extremely-correlated Fermi liquid (ECFL) theory are used to calculate the moments of the electronic spectral functions of the infinite-U Hubbard model. Results from these…
Electron distributions produced by grazing impact of fast protons on Mg(0001), Cu(111), Ag(111) and Au(111) surfaces are investigated, focusing on the effects of the electronic band structure. The process is described within the…
Here we present a theoretical analysis of inelastic effects on thermoelectric properties of molecular-scale junction in both linear and nonlinear response regimes. Considered device is composed of molecular quantum dot (with discrete energy…
An electric-field-induced phase transition and pattern formation in a binary dielectric fluid layer are studied using a coarse-grained free energy functional. The electrostatic part of the free energy is a nonlinear functional of the…
Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown. In…
1T'-TaTe2 exhibits an intriguing first-order structural phase transition at around 170 K. Understanding the electronic structural properties is a crucial way to comprehend the origin of the structural phase transition. We performed a…
We study the temperature dependence of the conductivity of the 2D electronic solid. In realistic samples, a domain structure forms in the solid and each domain randomly orients in the absence of the in-plane field. At higher temperature,…
Spectral embedding uses eigenfunctions of the discrete Laplacian on a weighted graph to obtain coordinates for an embedding of an abstract data set into Euclidean space. We propose a new pre-processing step of first using the eigenfunctions…
Collective electronic excitations, including plasmons, excitons, and intra- and interband transitions, play a central role in determining the dynamic screening, optical response, and energy transport properties of materials. Recent advances…
Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. In this work, we report first-principles calculations and an analysis of…
Spectrum Broadcast Structures are a new and fresh concept in the quantum-to-classical transition, introduced recently in the context of decoherence and the appearance of objective features in quantum mechanics. These are specific quantum…
Linear response time-dependent density functional theory is used to study low-lying electronic continuum states of targets that can bind an extra electron. Exact formulas to extract scattering amplitudes from the susceptibility are derived…
During the reconstruction of the edge of a quantum Hall liquid, Coulomb interaction energy is lowered through the change in the structure of the edge. We use theory developed earlier by one of the authors [K. Yang, Phys. Rev. Lett. 91,…
A model to describe electronic correlations in energy bands is considered. The model is a generalization of the conventional Hubbard model that allows for the fact that the wavefunction for two electrons occupying the same Wannier orbital…
The importance of torsion vibration in the transmission of life information is indicated. The localization of quantum torsion state is proved. Following these analyses a formalism on the quantum theory of conformation-electron system is…
We develop a three-temperature model to simulate the time dependence of electron and phonon temperatures in high-temperature superconductors displaying strong anistropic electron-phonon coupling. This model not only takes the tight-binding…
Quantum phase is not a direct observable and is usually determined by interferometric methods. We present a method to map complete electron wave functions, including internal quantum phase information, from measured single-state probability…
We describe electromagnetic and favored \alpha-transitions to rotational bands in odd-mass nuclei built upon a single particle state with angular momentum projection $\Omega=\frac{1}{2}$ in the region $88 \le Z \le 98$. We use the particle…
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…