Related papers: Atomic orbital self-energy and electronegativity
In this work we have studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory (TDDFT). Correlation energies have been calculated for a number of…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
We apply a recently introduced model for an independent-atom-like calculation of ion-impact electron transfer and ionization cross sections to proton collisions from water, neon, and carbon clusters. The model is based on a geometrical…
Based on thermodynamic integration we introduce atoms in molecules (AIM) using the orbital-free framework of alchemical perturbation density functional theory (APDFT). Within APDFT, atomic energies and electron densities in molecules are…
The break-down of the Born-Oppenheimer approximation is an important topic in chemical dynamics on metal surfaces. In this context, the most frequently used "work-horse" is electronic friction theory, commonly relying on friction…
The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively-charged…
The relation between the derivative of the energy with respect to occupation number and the orbital energy, $\partial E/\partial n_i = \epsilon_i$, was first introduced by Slater for approximate total energy expressions such as Hartree-Fock…
The hydrogen molecules $H_2$ and $(H_2)_2$ are analyzed with electronic correlations taken into account between the $1s$ electrons exactly. The optimal single-particle Slater orbitals are evaluated in the correlated state of $H_2$ by…
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…
A recent modification of the Perdew-Zunger self-interaction-correction (SIC) to the density-functional formalism (Pederson, Ruzsinszky, Perdew) has provided a framework for explicitly restoring unitary invariance to the expression for the…
Self-consistent calculations of the energy-loss spectra of charged particles moving near a plane-bounded free electron gas are reported. Energy-loss probabilities are obtained, within linear-response theory, from the knowledge of the…
The ionization of a one-dimensional model Helium atom in short laser pulses using time-dependent density functional theory is investigated. We calculate ionization probabilities as a function of laser intensity by approximating the…
We study the stability and universal behaviour of the ionization energy of N-electron atoms with nuclear charge Z in the anionic domain (Z<N), considering the nuclear charge Z as an arbitrary (non-integral) parameter. HF and CISD ground…
Ionization of light atoms and ions during the nuclear $\beta^{-}$-decay is considered. To determine the final state probabilities of electron ionization we have developed a procedure based on the natural orbital expansions for the bound…
The inclusion of nucleonic exchange energy has been a long-standing challenge for the relativistic density functional theory (RDFT) in nuclear physics. We propose an orbital-dependent relativistic Kohn-Sham density functional theory to…
The time-dependent Schr\"odinger equation for atomic hydrogen in few-cycle laser pulses is solved numerically. Introducing a positive definite quantum distribution function in energy-position space, a straightforward comparison of the…
The effect of the self-energy on the photon-proton elastic scattering is investigated for the backward and the forward directions. The shape of the Thomson scattering at the photon energy $\omega \to 0$ is broken by taking into account the…
A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the…
We present explicit expressions for the high-frequency asymptotic behavior of electron self-energy of general quantum impurity models, which may be useful for improving the convergence of dynamical mean-field calculations and for the…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…