Z. Naturforsch. 53 a , 358-361 (1998); received March 24, 1998 Two theoretical evaluations of 5 7 Fe quadrupole moment ( 0 , based on different formalisms, namely the Hartree-Fock theory and the Linearized Augmented Plane Wave method have yielded results differing by a factor of two. In both cases, Q was obtained f rom experimental quadrupole interaction frequencies through investigation of the...

We report Hartree-Fock HF -based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the origin and exhibit rapid convergence in a plane-wave basis; the optimized pseudopotential method A. M. Rappe et al., Phys. Rev. B 41, 1227 1990 improves plane-wave convergence. Norm-conserving HF pseudopotentials are fou...

The density matrix expansion is used to derive a local energy density functional for finite range interactions with a realistic meson exchange structure. Exchange contributions are treated in a local momentum approximation. A generalized Slater approximation is used for the density matrix where an effective local Fermi momentum is chosen such that the next to leading order off-diagonal term is ...

This paper presents a new optimized and scalable code for Hartree–Fock self-consistent field iterations. Goals of the code design include scalability to large numbers of nodes, and the capability to simultaneously use CPUs and Intel Xeon Phi coprocessors. Issues we encountered as we optimized and scaled up the code on Tianhe-2 are described and addressed. A major issue is load balance, which is...

Effects of the relativistic correction Coulomb interaction on doubly-magic nuclei are discussed with Skyrme Hartree--Fock calculations. The is treated by using local density approximation. It found that to total energy about $ 2.4 \, \mathrm{MeV} for {}^{208} \mathrm{Pb} $, while proton and neutron radii do not change significantly. This difference larger than exchange (Fock) calculated (Hartre...

We develop a new method of implementing the Hartree-Fock calculations. A class of Gaussian bases is assumed, which includes the Kamimura-Gauss basis-set as well as the set equivalent to the harmonic-oscillator basis-set. By using the Fourier transformation to calculate the interaction matrix elements, we can treat various interactions in a unified manner, including finite-range ones. The presen...

We extensively develop a method of implementing mean-field calculations for deformed nuclei, using the Gaussian expansion method (GEM). This GEM algorithm has the following advantages: (i) it can efficiently describe the energy-dependent asymptotics of the wave functions at large r, (ii) it is applicable to various effective interactions including those with finite ranges, and (iii) the basis p...

We describe a framework to evaluate the Hartree-Fock exchange operator for periodic electronic-structure calculations based on general, localized atomcentered basis functions. The functionality is demonstrated by hybrid-functional calculations of properties for several semiconductors. In our implementation of the Fock operator, the Coulomb potential is treated either in reciprocal space or in r...

The kernel energy method (KEM) is applied to the vesicular stomatitis virus (VSV) nucleoprotein (PDB ID code 2QVJ). The calculations employ atomic coordinates from the crystal structure at 2.8-A resolution, except for the hydrogen atoms, whose positions were modeled by using the computer program HYPERCHEM. The calculated KEM ab initio limited basis Hartree-Fock energy for the full 33,175 atom m...