RATE OF CONVERGENCE OF THE CONFIGURATION INTERACTION MODEL FOR THE HELIUM GROUND STATE

The rate of convergence of a CI calculation on the ground state of the helium atom is rigorously derived under suitable assumptions on the regularity of the exact wavefunction. For bases consisting of all partial waves with angular momentum less than or equal to L, the large L asymptotic energies are found to obey the well-known formula E-L - E = CL-3 + o(L-3), where C is an explicit constant defined in terms of the exact wavefunction

Configuration Interaction calculations of positron binding to Be(3Po)

The Configuration Interaction method is applied to investigate the possibility of positron binding to the metastable beryllium (1s^22s2p 3Po) state. The largest calculation obtained an estimated energy that was unstable by 0.00014 Hartree with respect to the Ps + Be^+(2s) lowest dissociation channel. It is likely that positron binding to parent states with non-zero angular momentum is inhibited by centrifugal barriers.Comment: 12 pages, 2 figures, Elsevier tex format, In press Nucl.Instrum.Meth.Phys.Res.B positron issu

Convergence of an s-wave calculation of the He ground state

The Configuration Interaction (CI) method using a large Laguerre basis restricted to l = 0 orbitals is applied to the calculation of the He ground state. The maximum number of orbitals included was 60. The numerical evidence suggests that the energy converges as Delta E^N approx A/N^(7/2) + B/N^(8/2) + >... where N is the number of Laguerre basis functions. The electron-electron delta-function expectation converges as Delta delta^N approx A/N^(5/2) + B/N^(6/2) + ... and the variational limit for the l = 0 basis is estimated as 0.1557637174(2) a_0^3. It was seen that extrapolation of the energy to the variational limit is dependent upon the basis dimension at which the exponent in the Laguerre basis was optimized. In effect, it may be best to choose a non-optimal exponent if one wishes to extrapolate to the variational limit. An investigation of the Natural Orbital asymptotics revealed the energy converged as Delta E^N approx A/N^6 + B/N^7 + ... while the electron-electron delta-function expectation converged as Delta delta^N approx A/N^4 + B/N^5 + >... . The asymptotics of expectation values other than the energy showed fluctuations that depended on whether $N$ was even or odd.Comment: 12 pages, 10 figures, revtex format, submitted to Int.J.Quantum Chemistr

Path Integral Ground State with a Fourth-Order Propagator: Application to Condensed Helium

Ground state properties of condensed Helium are calculated using the Path Integral Ground State (PIGS) method. A fourth-order approximation is used as short (imaginary) time propagator. We compare our results with those obtained with other Quantum Monte Carlo techniques and different propagators. For this particular application, we find that the fourth-order propagator performs comparably to the pair product approximation, and is far superior to the primitive approximation. Results obtained for the equation of state of condensed Helium show that PIGS compares favorably to other QMC methods traditionally utilized for this type of calculation

Convergence of the partial wave expansion of the He ground state

The Configuration Interaction (CI) method using a very large Laguerre orbital basis is applied to the calculation of the He ground state. The largest calculations included a minimum of 35 radial orbitals for each l ranging from 0 to 12 resulting in basis sets in excess of 400 orbitals. The convergence of the energy and electron-electron delta-function with respect to J (the maximum angular momenta of the orbitals included in the CI expansion) were investigated in detail. Extrapolations to the limit of infinite in angular momentum using expansions of the type Delta X_J = A_X/(J+1/2)^p + B_X/(J+1/2)^(p+1) + ..., gave an energy accurate to 10^(-7) Hartree and a value of accurate to about 0.5%. Improved estimates of and , accurate to 10^(-8) Hartree and 0.01% respectively, were obtained when extrapolations to an infinite radial basis were done prior to the determination of the J -> infty limit. Round-off errors were the main impediment to achieving even higher precision since determination of the radial and angular limits required the manipulation of very small energy and differences.Comment: 11 pages, 7 figures, revtex format, submitted to Int.J.Quantum Chemistr

Gamow Shell Model Description of Weakly Bound Nuclei and Unbound Nuclear States

We present the study of weakly bound, neutron-rich nuclei using the nuclear shell model employing the complex Berggren ensemble representing the bound single-particle states, unbound Gamow states, and the non-resonant continuum. In the proposed Gamow Shell Model, the Hamiltonian consists of a one-body finite depth (Woods-Saxon) potential and a residual two-body interaction. We discuss the basic ingredients of the Gamow Shell Model. The formalism is illustrated by calculations involving {\it several} valence neutrons outside the double-magic core: $^{6-10}$He and $^{18-22}$O.Comment: 19 pages, 20 encapsulated PostScript figure

Photoionization of few electron systems with a hybrid Coupled Channels approach

We present the hybrid anti-symmetrized coupled channels method for the calculation of fully differential photo-electron spectra of multi-electron atoms and small molecules interacting with strong laser fields. The method unites quantum chemical few-body electronic structure with strong-field dynamics by solving the time dependent Schr\"odinger equation in a fully anti-symmetrized basis composed of multi-electron states from quantum chemistry and a one-electron numerical basis. Photoelectron spectra are obtained via the time dependent surface flux (tSURFF) method. Performance and accuracy of the approach are demonstrated for spectra from the helium and berryllium atoms and the hydrogen molecule in linearly polarized laser fields at wavelength from 21 nm to 400 nm. At long wavelengths, helium and the hydrogen molecule at equilibrium inter-nuclear distance can be approximated as single channel systems whereas beryllium needs a multi-channel description