Related papers: Pseudopotential for Many-Electron Atoms
We consider the two-band Hubbard model, where electrons from different bands interact through an on-site one- and two-particle hybridization. The proposed Hamiltonian makes it possible to construct an effective theory and answer the…
While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-Oppenheimer (BO) separation of nuclei and electrons. We…
We formulate a three-dimensional semi-classical model to address triple and double ionization in three-electron atoms driven by intense infrared laser pulses. During time propagation, our model fully accounts for the Coulomb singularities,…
The feature of interaction electrons with neutral matter attracts large attention of physicists many directions. The exchange interaction in particular leads to creating of bubbles - spherical cavities with electron in center. Good object…
Correspondences between the Thomson Problem and atomic electron shell-filling patterns are observed as systematic non-uniformities in the distribution of potential energy necessary to change configurations of $N\le 100$ electrons into…
We formulate a new quasi-Hermitian delta-shell pseudopotential for higher partial wave scattering, and show that any such potential must have an energy-dependent regularization. The quasi-Hermiticity of the Hamiltonian leads to a complete…
The ionization dynamics of a two-electron atom in an attosecond XUV-infrared pump-probe experiment is simulated by solving the time-dependent two-electron Schr\"odinger equation. A dramatic change of the double ionization (DI) yield with…
We present methods for generating computationally simple parameter-free pair potentials useful for solids, liquids and plasma at arbitrary temperatures. They successfully treat warm-dense matter (WDM) systems like carbon or silicon with…
In the nonrelativistic many-electron approximation of the theory of photoionization of the atom in the formalism of secondary quantization and the theory of irreducible tensor operators, analytical structures for the quadrupole transition…
A one parameter expression for the single ionization cross-section of atoms by electron impact is presented. Using this expression, the agreement obtained with available experimental data for 45 elements (from ionization threshold up to 200…
A simple expression for a ground state energy for a two-electron atom is derived. For this, assumption based upon the Niels Bohr ''old'' quantum mechanics idea about electron correlation in a two-electron atom is exploited. Results are…
We present a new methodology to analyze complicated multi-physics simulations by introducing a fictitious parameter. Using the method, we study quantum mechanical aspects of an organic molecule in water. The simulation is variationally…
Electron-phonon coupling is at the origin of conventional superconductivity, enabling the pairing of electrons into Cooper pairs. The electron-phonon matrix elements depend on the electronic eigenstates and, in the standard linear…
We study excitation and ionization in the 1.5 MeV/amu O$^{8+}$-Li collision system, which was the subject of a recent reaction-microscope-type experiment [Fischer \textit{et al.}, Phys. Rev. Lett. \textbf{109}, 113202 (2012)]. Starting from…
A novel approach to electronic correlations in magnetic crystals which takes into account a dynamical many-body effects is present. In order to to find a frequency dependence of the electron self energy, an effective quantum-impurity…
The quantum entanglement for the two electrons in three-body atomic systems such as the helium atom, the hydrogen negative ion and the positronium negative ion are investigated by employing highly correlated Hylleraas functions to represent…
We propose a novel approach to electron correlation for multireference systems. It is based on particle-hole (ph) and particle-particle (pp) theories in the second-order, developed in the random phase approximation (RPA) framework for…
We present a general scheme for finding the exact eigenstates of two electrons, with on-site repulsive potentials U_i, on I impurities in a macroscopic crystal. The model describes impurities in doped semiconductors and artificial molecules…
The theory of electron holes is extended into the quantum regime. The Wigner--Poisson system is solved perturbatively based in lowest order on a weak, standing electron hole. Quantum corrections are shown to lower the potential amplitude…