Related papers: Kinetic Energy Matrix Elements for a two-electron …
Several ultra-compact accurate wave functions in the form of generalized Hylleraas-Kinoshita functions and Guevara-Harris-Turbiner functions, which describe the domain of applicability of the Quantum Mechanics of Coulomb Charges (QMCC), or,…
We employ a recently formulated dequantization procedure to obtain an exact expression for the kinetic energy which is applicable to all kinetic-energy functionals. We express the kinetic energy of an N-electron system as the sum of an…
A two-parameter extension of the density-scaled double hybrid approach of Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)] is presented. It is based on the explicit treatment of a fraction of multideterminantal exact exchange. The…
In this review we first discuss extension of Bohr's 1913 molecular model and show that it corresponds to the large-D limit of a dimensional scaling (D-scaling) analysis, as developed by Herschbach and coworkers. In a separate but synergetic…
The electromagnetic (EM) radiation force-per-length exerted on a pair of electrically-conducting cylindrical particles of circular and non-circular cross-sections is examined using a formal semi-analytical method based on boundary matching…
We study a Hamiltonian system of type describing a charged particle resonant interaction with an electromagnetic wave. We consider an ensemble of particles that repeatedly pass through the resonance with the wave, and study evolution of the…
In this paper we report calculations of potential energy curves in the $1.2 a.u.\le R\le100 a.u.$ range at Multireference Configuration Interaction (MRCI) level for doubly excited states of the H$_2$ molecule. We have focused on the $Q_2$…
The semiclassical kinetic theory of Dirac particles in the presence of external electromagnetic fields and global rotation is established. To provide the Hamiltonian formulation of Dirac particles a symplectic two-form which is a matrix in…
We present a comprehensive error analysis of two prototypical atomistic-to-continuum coupling methods of blending type: the energy-based and the force-based quasicontinuum methods. Our results are valid in two and three dimensions, for…
Starting from the density-matrix equation of motion, we derive a semiclassical kinetic equation for a general two-band electronic Hamiltonian, systematically including quantum-mechanical corrections up to second order in space-time…
We study a system of electrons on a one-dimensional lattice, interacting through the long range Coulomb forces, by means of a variational technique which is the strong coupling analog of the Gutzwiller approach. The problem is thus the…
A variational treatment for a two-electron quantum dot (the artificial helium atom) is proposed which leads to exact answer for the ground state energy. Depending on the magnetic field value the singlet-triplet and triplet-triplet…
We present a discrete total variation calculus in Hamiltonian formalism in this paper. Using this discrete variation calculus and generating functions for the flows of Hamiltonian systems, we derive two-step symplectic-energy integrators of…
The analytic form of the electrostatic potential felt by a slowly moving test charge in quantum plasma is being derived. It has been shown that the potential composed of two parts: Debye-Huckel screening term and near-field wake potential…
In this work, the exchange energy J for a system of two laterally-coupled quantum dots, each one with an electron, is calculated analytically and in a detailed form, considering them as hydrogen-like atoms, under the Heitler-London…
The isoelectronic series of Be, Ne and Si are investigated using a variational determination of the second-order density matrix. A semidefinite program was developed that exploits all rotational and spin symmetries in the atomic system. We…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
In this work we demonstrate that the heat bath configuration interaction (HCI) and its semistochastic extension can be used to treat relativistic effects and electron correlation on an equal footing in large active spaces to calculate the…
A large-scale relativistic configuration-interaction (CI) calculation is performed for the magnetic-dipole and the electric-quadrupole hyperfine structure splitting in ^{7,6}Li and ^9Be^+. Numerical results for the 2^2S, 3^2S, 2^2P_{1/2},…
A mechanism for orientation of bilayer classical Wigner crystals in a piezoelectric medium is considered. For the GaAs system the piezoelectric correction to the electrostatic interaction between electrons is calculated. It is shown that…