Related papers: Parameterized optimized effective potential for th…
The energy characteristics of a relativistic charged particle in the field of a plane electromagnetic wave of a given amplitude are studied. The dependence of the particle's energy on its phase coordinate is obtained. The maximum value of…
Spherical Harmonic Gaussian type orbitals and Slater functions can be expressed using spherical coordinates or a linear combinations of the appropriate Cartesian functions. General expressions for the transformation coefficients between the…
A new material characterization technique is emerging for the transmission electron microscope (TEM). Using electron energy-loss spectroscopy, real space mappings of the underlying electronic transitions in the sample, so called orbital…
Arguments showing that exchange-only optimized effective potential (xOEP) methods, with finite basis sets, cannot in general yield the Hartree-Fock (HF) ground state energy, but a higher one, are given. While the orbital products of a…
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…
The optimized effective potential (OEP) is the exact Kohn-Sham potential for explicitly orbital-dependent energy functionals, e.g., the exact exchange energy. We give a proof for the OEP equation which does not depend on the chain rule for…
We discuss the concept and design of effective atom-atom potentials that accurately describe any physical processes involving only states around the threshold. The existence of such potentials gives hope to a quantitative, and systematic,…
In this work we propose a novel composite method for accurate calculation of the energies of many-electron atoms. The dominant contribution to the energy (pair energies) are calculated by using explicitly correlated factorisable coupled…
The absence of compelling theoretical model requires the parameterizing the dark energy to probe its properties. The parametrization of the equation of state of the dark energy is a common method. We explore the theoretical optimization of…
A many body Hamiltonian comprising pairing, quadrupole-quadrupole and spin-spin interaction is treated within a projected spherical basis with the aim of describing the detailed structure of the magnetic states of orbital and spin-flip…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
Explicitly orbital-dependent approximations to the exchange-correlation energy functional of density functional theory typically not only depend on the single-particle Kohn-Sham orbitals but also on their occupation numbers in the ground…
We consider finite discrete systems consisting of two different atomic types and investigate ground-state configurations for configurational energies featuring two-body short-ranged particle interactions. The atomic potentials favor some…
Recently reported computations have been extended to give ten more decimals of accuracy in the ground state energy of the Schrodinger equation for the idealized Helium atom. With the F basis - Hylleraas coordinates with negative powers and…
The optimized effective potential (OEP) method allows for calculation of the local, effective single particle potential of density functional theory for explicitly orbital-dependent approximations to the exchange-correlation energy…
The hybrid form is a combination of the Rydberg potential and the London inverse-sixth-power energy. It is accurate at all relevant distance scales and simple enough for use in all-atom simulations of biomolecules. One may compute the…
The development of computational resources has made it possible to determine upper bounds for atomic and molecular energies with high precision. Yet, error bounds to the computed energies have been available only as estimates. In this…
On the basis of a simple exactly solvable model we discuss the possibilities for state preparation and state control of atoms in a periodic optical potential. In addition to the periodic potential a uniform force with an arbitrary time…
Energy levels of the four lowest bands in 160,162,164Dy and 168Er, B(E2) transition strengths between the levels, and the B(M1) strength distribution of the ground state, all calculated within the framework of pseudo-SU(3) model, are…