Mathematical and computational science issues in high precision Hylleraas–configuration interaction variational calculations: II. Kinetic energy and electron–nucleus interaction integrals
نویسندگان
چکیده
Three-electron kinetic energy and electron–nucleus interaction integrals arising in Hylleraas–configuration interaction (Hy–CI) calculations are discussed. We show that the electron–nucleus interaction operators introduce no new integral complications and that the kinetic energy operators lead to integrals which have much in common with electron interaction integrals treated in the first paper of this series. We discuss the efficient evaluation of the kinetic energy integrals and give selected values of the integrals to 30 digit accuracy. The one new W auxiliary function which arises in treating the kinetic energy operator is discussed in appendix B. We also give a few details on accurate evaluations of the Condon and Shortley cs which arise in Hy–CI calculations in appendix A.
منابع مشابه
Mathematical and computational science issues in high precision Hylleraas-configuration interaction variational calculations: I. Three-electron integrals
The most difficult integral arising in Hylleraas-configuration interaction (Hy-CI) calculations, the three-electron triangle integral, is discussed. We focus on recursive techniques at both the double precision and quadruple precision level of accuracy while trying to minimize the use of higher precision arithmetic. Also, we investigate the use of series acceleration to overcome problems of slo...
متن کاملHylleraas - configuration - interaction study of the 2 2 S ground state of neutral lithium and the first five excited 2 S states
High-precision Hylleraas-configuration-interaction Hy-CI method variational calculations are reported for the 2 S ground state of neutral lithium. The nonrelativistic energy is calculated to be −7.478 060 323 451 9 hartree, demonstrating that the Hy-CI technique is capable of sub-nanohartree accuracy for three-electron systems. A Hylleraas expansion without linked products of odd powers of rij ...
متن کاملMathematical Techniques in Molecular Calculations Using Slater Orbitals
In this Review we show several mathematical techniques that can be used in molecular calculations using Slater orbitals, like the transformation of the Hamiltonian, derivatives of spherical harmonics with respect to the angles, and angular transformations. We treat several kinds of integrals in detail: the exchange, Coulomb and hybrid repulsion and exchange correlated integrals, and the three-c...
متن کاملHylleraas - configuration - interaction study of the 1 S ground state of neutral beryllium
Beryllium, with its four electrons and strong mixing of the 1s2 2s2 and 1s2 2p2 configurations, has long been the subject of investigation. The first reasonably accurate nonrelativistic calculations on the ground state were the configurationinteraction (CI) studies of Watson [1] and Weiss [2]. Szasz and Byrne [3] were the first to explicitly correlate the wave function by adding intrashell rij ...
متن کاملHylleraas-configuration-interaction nonrelativistic energies for the ¹S ground states of the beryllium isoelectronic sequence.
In a previous work, Sims and Hagstrom ["Hylleraas-configuration-interaction study of the 1 (1)S ground state of neutral beryllium," Phys. Rev. A 83, 032518 (2011)] reported Hylleraas-configuration-interaction (Hy-CI) method variational calculations for the (1)S ground state of neutral beryllium with an estimated accuracy of a tenth of a microhartree. In this work, the calculations have been ext...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2007