Related papers: Alternative Multipole Expansion of the Electron Co…
We have investigated the energy correlation of the two electrons from nonsequential double ionization of helium atom in 800 nm laser fields at intensities below the recollision threshold by quantum calculations. The circular arcs structure…
Electrons on the helium surface display sharp resonant absorption lines related to the transitions between the subbands of quantized motion transverse to the surface. A magnetic field parallel to the surface strongly affects the absorption…
We calculate the electrostatic potential of a periodic lattice of arbitrary extended charges by using the Cartesian multipole formalism. This method allows the separation of the long-range potential from the contact potential (potential on…
It can be argued that electron correlation, as a concept, deserves the same prominence in general chemistry as molecular orbital theory. We show how it acts as Nature's "chemical glue" at both the molecular and supramolecular levels.…
The Electron Localization Function (ELF) by Becke and Edgecombe [J. Chem. Phys. {\bf 92}, 5397 (1990)] is routinely adopted as a descriptor of atomic shells and covalent bonds. Since the ELF and its related quantities find useful…
The non-relativistic electronic Hamiltonian, H(a)= Hkin + Hne + aHee, extended with coupling strength parameter (a), allows to switch the electron-electron repulsion energy off and on. First, the easier a=0 case is solved and the solution…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
We formulate the calculation of the ground-state wavefunction and energy of a system of strongly correlated electrons in terms of scattering matrices. A hierarchy of approximations is introduced which results in an incremental expansion of…
A generic, model-independent method for the analysis of the two-particle short-range correlations is presented, that can be utilized to describe e.g. Bose-Einstein (HBT or GGLP), statistical, dynamical or other short-range correlation…
A systematic description of multipole degrees of freedom is discussed on the basis of the Stevens' operator-equivalent technique. The generalized Stevens' multiplicative factors are derived for all of the electric and the magnetic…
We present a family of alchemical perturbation potentials that enable the calculation of hydration free energies of small to medium-sized molecules in a concerted single alchemical coupling step instead of the commonly used sequence of two…
We obtain exact analytic expressions for (i) the electromagnetic energy radial density within and outside a multilayered sphere and (ii) the total electromagnetic energy stored within its core and each of its shells. Explicit expressions…
We extend Merrifield's Variational Ansatz in the variational band theory of polarons to cover a frame of two electronic bands mixed by an Einstein phonon. The Hamiltonian is composed of the local and hopping energy terms, the vibrational…
In this work we present a new method of approximating the continuum wavefunctions with a discrete basis set. This method aims to be at least compatible with other well known methods of the electronic structure theory to describe processes…
We demonstrate the generation of Coulomb-correlated pair, triple and quadruple states of free electrons by femtosecond photoemission from a nanoscale field emitter inside a transmission electron microscope. Event-based electron spectroscopy…
Using a multipole expansion of the radiated field generated by a classical electric current, we present a way to interprete the bremsstrahlung spectra of low energy heavy ion collisions. We perform the calculation explicitely for the system…
Here the recently proposed time-dependent quantum Monte Carlo method is applied to three dimensional para- and ortho-helium atoms subjected to an external electromagnetic field with amplitude sufficient to cause significant ionization. By…
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…
Holas, Howard and March [Phys. Lett. A {\bf 310}, 451 (2003)] have obtained analytic solutions for ground-state properties of a whole family of two-electron spin-compensated harmonically confined model atoms whose different members are…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…