Recurrence Formulas for Fully Exponentially Correlated Four-Body Wavefunctions

Formulas are presented for the recursive generation of four-body integrals in which the integrand consists of arbitrary integer powers (>= -1) of all the interparticle distances r_ij, multiplied by an exponential containing an arbitrary linear combination of all the r_ij. These integrals are generalizations of those encountered using Hylleraas basis functions, and include all that are needed to make energy computations on the Li atom and other four-body systems with a fully exponentially correlated Slater-type basis of arbitrary quantum numbers. The only quantities needed to start the recursion are the basic four-body integral first evaluated by Fromm and Hill, plus some easily evaluated three-body "boundary" integrals. The computational labor in constructing integral sets for practical computations is less than when the integrals are generated using explicit formulas obtained by differentiating the basic integral with respect to its parameters. Computations are facilitated by using a symbolic algebra program (MAPLE) to compute array index pointers and present syntactically correct FORTRAN source code as output; in this way it is possible to obtain error-free high-speed evaluations with minimal effort. The work can be checked by verifying sum rules the integrals must satisfy.Comment: 10 pages, no figures, accepted by Phys. Rev. A (January 2009

QED calculation of the n=1 and n=2 energy levels in He-like ions

We perform ab initio QED calculations of energy levels for the $n=1$ and $n=2$ states of He-like ions with the nuclear charge in the range $Z = 12$-100. The complete set of two-electron QED corrections is evaluated to all orders in the parameter \aZ. Uncalculated contributions to energy levels come through orders \alpha^3 (\aZ)^2, \alpha^2 (\aZ)^7, and higher. The calculation presented is the first treatment for excited states of He-like ions complete through order \alpha^2 (\aZ)^4. A significant improvement in accuracy of theoretical predictions is achieved, especially in the high-$Z$ region.Comment: 23 pages, 5 figure

Recursion relations for Hylleraas three-electron integral

Recursion relations for Hylleraas three-electron integral are obtained in a closed form by using integration by parts identities. Numerically fast and well stable algorithm for the calculation of the integral with high powers of inter-electronic coordinates is presented.Comment: 12 pages, requires RevTeX4, submitted to Phys. Rev.

Calculations of polarizabilities and hyperpolarizabilities for the Be+^+ ion

The polarizabilities and hyperpolarizabilities of the Be$^+$ ion in the $2^2S$ state and the $2^2P$ state are determined. Calculations are performed using two independent methods: i) variationally determined wave functions using Hylleraas basis set expansions and ii) single electron calculations utilizing a frozen-core Hamiltonian. The first few parameters in the long-range interaction potential between a Be$^+$ ion and a H, He, or Li atom, and the leading parameters of the effective potential for the high-$L$ Rydberg states of beryllium were also computed. All the values reported are the results of calculations close to convergence. Comparisons are made with published results where available.Comment: 18 pp; added details to Sec. I

Proton radii of 4,6,8He isotopes from high-precision nucleon-nucleon interactions

Recently, precision laser spectroscopy on 6He atoms determined accurately the isotope shift between 4He and 6He and, consequently, the charge radius of 6He. A similar experiment for 8He is under way. We have performed large-scale ab initio calculations for 4,6,8He isotopes using high-precision nucleon-nucleon (NN) interactions within the no-core shell model (NCSM) approach. With the CD-Bonn 2000 NN potential we found point-proton root-mean-square (rms) radii of 4He and 6He 1.45(1) fm and 1.89(4), respectively, in agreement with experiment and predict the 8He point proton rms radius to be 1.88(6) fm. At the same time, our calculations show that the recently developed nonlocal INOY NN potential gives binding energies closer to experiment, but underestimates the charge radii.Comment: 5 pages, 9 figure

Long-range interactions of metastable helium atoms

Polarizabilities, dispersion coefficients, and long-range atom-surface interaction potentials are calculated for the n=2 triplet and singlet states of helium using highly accurate, variationally determined, wave functions.Comment: RevTeX, epsf, 4 fig