Related papers: An accurate few-parameter ground state wave functi…
A method for determining the ground state of a planar interacting many-electron system in a magnetic field perpendicular to the plane is described. The ground state wave-function is expressed as a linear combination of a set of basis…
Extensive variational computations are reported for the ground state energy of the non-relativistic two-electron atom. Several different sets of basis functions were systematically explored, starting with the original scheme of Hylleraas.…
A harmonic oscillator model in four dimensions is presented for the helium atom to estimate the distance to the inner and outer electron from the nucleus, the angle between electrons and the energy levels. The method is algebraic and is not…
The scalar and tensor components of the electric quadrupole (E2) polarizabilities of the first two excited states of all the alkali-metal atoms are determined. To validate the calculations, we have evaluated the ground state E2…
In a cold atom gas subject to a 2D spin-dependent optical lattice potential with hexagonal symmetry, trapped atoms undergo orbital motion around the potential minima. Such atoms are elementary quantum rotors. We develop the theory of such…
A more reasonable trial ground state wave function is constructed for the relative motion of an interacting two-fermion system in a 1D harmonic potential. At the boundaries both the wave function and its first derivative are continuous and…
Ab initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom…
We give a detailed account of an $\it{ab}$ $\it{initio}$ spectral approach for the calculation of energy spectra of two active electron atoms in a system of hyperspherical coordinates. In this system of coordinates, the Hamiltonian has the…
Significant effort in applied quantum computing has been devoted to the problem of ground state energy estimation for molecules and materials. Yet, for many applications of practical value, additional properties of the ground state must be…
We compute the energy spectrum of the ground state of a 2D Dirac electron in the presence of a Coulomb potential and a constant magnetic field perpendicular to the plane where the the electron is confined. With the help of a mixed-basis…
The nonrelativistic energies of the homonuclear ion T$_2^+$ are calculated for the ground state using the Lagrange-mesh method as was done for the isotopomers H$_2^+$ and D$_2^+$ ({\it J. Phys. B: At. Mol. Opt. Phys.} {\bf 45} 065101 and…
The energy levels of the muonium ($\mu^+ e^-$) atom, which consists of two ''point-like'' leptonic particles, can be calculated to very high accuracy in the framework of bound state Quantum Electrodynamics (QED), since there are no…
Understanding the phase stability of elemental lithium (Li) is crucial for optimizing its performance in lithium-metal battery anodes, yet this seemingly simple metal exhibits complex polymorphism that requires proper accounting for quantum…
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…
The spectrum of the (L_i^3 + p-bar + 2e) four-body system was calculated in an adiabatic approach. The two-electron energies were approximated by a sum of two single-electron effective charge two-center energies as suggested in [6]. While…
Correlation effects are important for making predictions in the delta phase of Pu. Using a realistic treatment of the intra-atomic Coulomb correlations we address the long-standing problem of computing ground state properties. The…
Average atom models are widely used to make equation of state tables and for calculating other properties of materials over a wide range of conditions, from zero temperature isolated atom to fully ionized free electron gases. The numerical…
An analysis shows that the ground state of the inhomogeneous system of interacting electrons in the static external field, which satisfies the thermodynamic limit, can be consistently described only using the Green function theory based on…
Using density functional theory the ground state structural, electronic, and magnetic properties of monatomic lithium and sodium chains with low average density are investigated. A metallic, zigzag ground state structure is predicted but,…
The equilibrium geometry, harmonic frequency and dissociation energy of lanthanum monochloride have been calculated at B3LYP, MP2, QCISD(T) levels with energy-consistent relativistic effective core potentials. The possible electronic state…