Related papers: Separation of Dynamic and Nondynamic Correlation
We consider spin dynamics in the impurity band of a semiconductor with spin-split spectrum. Due to the splitting, phonon-assisted hops from one impurity to another are accompanied by rotation of the electron spin, which leads to spin…
By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be…
Long-term simulations of energetic electron fluxes in many space plasma systems require accounting for two groups of processes with well separated time-scales: microphysics of electron resonant scattering by electromagnetic waves and…
The modern era in spectral line broadening began with the understanding that the slow(quasistatic) ion and fast(impact) electron perturbers could be treated separately. The problem remained of unifying these two theoretical limits. A scheme…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
This paper aims at introducing the formal foundations of the application of reduced density-matrix theory and Green's function theory to the analysis of molecular electronic transitions. For this sake, their mechanics, applied to specific…
In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…
Dynamical correlations and non-local contributions beyond static mean-field theories are of fundamental importance for describing the electronic structure of correlated metals. Their effects are usually described with many-body approaches…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
The electron kinetics in moving and standing striations in direct current and radio-frequency discharges is studied. The discharge current is such that the thermalizing electron-electron collisions are negligible and the hydrodynamic…
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
Semiclassical periodic orbit theory is used in many branches of physics. However, most applications of the theory have been to systems which involve only single particle dynamics. In this work, we develop a semiclassical formalism to…
Occupation numbers of natural orbitals capture the physics of strong electron correlations in momentum space. A Natural Orbital Density Functional Theory based on the antisymmetrized geminal product provides these occupation numbers and the…
We study numerically stabilization against ionization of a fully correlated two-electron model atom in an intense laser pulse. We concentrate on two frequency regimes: very high frequency, where the photon energy exceeds both, the…
We present an efficient approach to the electron correlation problem that is well-suited for strongly interacting many-body systems, but requires only mean-field-like computational cost. %which is based on orbital optimization of electron…
In this paper we present a model based on dynamics of the electrons in the plasma using a simplified Boltzmann equation coupled with a Poisson equation. The motivation arose to simulate active plasma resonance spectroscopy which is used for…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
A new approach is developed to evaluate contribution of the electron-electron correlations into bremsstrahlung from few-electron ions and atoms. Our approach is based on the explicit formula for the electron density distribution in such…
Physical and chemical systems can be characterized by their natural frequency and energy scales. It is hardly an exaggeration that most of what we know about such systems, from the acoustics of a violin to the energy levels of atoms, comes…