Related papers: Electron dynamics in extended systems within real-…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
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…
Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization can…
We analyze data on deep inelastic scattering of electrons from the proton using ideas from standard many-body theory involving {\em bound} constituents subject to {\em interactions}. This leads us to expect, at large three-momentum transfer…
The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by…
We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…
We consider the problem of electron transport across a quasi-one-dimensional disordered multiply-scattering medium, and study the statistical properties of the electron density inside the system. In the physical setup that we contemplate,…
Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article discusses how TDDFT is much broader in scope,…
Time-dependent density-functional theory (TDDFT) is an extension of ground-state density-functional theory which allows the treatment of electronic excited states and a wide range of time-dependent phenomena in the linear and nonlinear…
Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress on the N-representability problem of…
Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals and many other systems. However, an accurate description of dispersion is highly challenging, with the most…
To investigate inelastic electron scattering, which is ubiquitous in various fields of study, we carry out ab initio study of the real-time dynamics of a one-dimensional electron wave packet scattered by a hydrogen atom using different…
The density functional theory (DFT) is a remarkably successful theory of electronic structure of matter. At the foundation of this theory lies the Kohn-Sham (KS) equation. In this paper, we describe the long-time behaviour of the…
The computational treatment of many-electron systems capable of exchanging {electrons and nuclei} with the environment represents one of the outermost frontiers in simulation methodology. The exchanging process occurs in a large variety of…
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…
A real-space representation of the current response of many-electron systems with possible applications to x-ray nonlinear spectroscopy and magnetic susceptibilities is developed. Closed expressions for the linear, quadratic and third-order…
Systems whose underlying classical dynamics are chaotic exhibit signatures of the chaos in their quantum mechanics. We investigate the possibility of using time-dependent density functional theory (TDDFT) to study the case when chaos is…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
In time-dependent density-functional theory, exchange and correlation (xc) beyond the adiabatic local density approximation can be described in terms of viscoelastic stresses in the electron liquid. In the time domain, this leads to a…