The Hartree-Fock-Bogoliubov (HFB) equations in coordinate representation are solved exactly, i.e., with correct asymptotic boundary conditions for the continuous spectrum. The calculations are performed with effective Skyrme interactions. The exact HFB solutions are compared with HFB calculations based on box boundary conditions and with resonant continuum Hartree-Fock-BCS (HF-BCS) results. The...

Starting from explicitly correlated wavefunctions, the one-body momentum density, γ ( E p), and the expectation values 〈δ( E p)〉 and 〈pn〉, with n = −2 to +3, have been obtained for the atoms helium to neon. All the calculations have been carried out by using the Monte Carlo algorithm. An analysis of the numerical accuracy of the method has been performed within the Hartree– Fock framework. The ...

A conformational analysis of nine macrocyclic thioether musks has been carried out using molecular mechanics (MMFF), density functional theory (DFT) using both B3LYP and M06 functionals, as well as Hartree-Fock and post-Hartree-Fock (MP2) ab initio methods. 6-Thia-, 10-thia- and 4-methyl-5-thia-14-tetradecananolide, 4-thia-, 7-thia-, 11-thia- and 12-thia-15-pentadecanolide and 6-thia- and 12-th...