We demonstrate that substantial computational savings are attainable in electronic structure calculations using a Cholesky decomposition of the two-electron integral matrix. In most cases, the computational effort involved calculating the Cholesky decomposition is less than the construction of one Fock matrix using a direct O(N) procedure. © 2003 American Institute of Physics. @DOI: 10.1063/1.1...

We performed all-electron ab initio self-consistent field Hartree-Fock linear combination of atomic orbital, in which electronic correlation using density functional were included to perform electronic calculations in MgB2 new superconductor. Superconductivity in this compound was correlated with existence of px,y band holes at Γ point. Typeset using REVTEX

The Skyrme-Hartree-Fock-Bogoliubov code HFBTHO using the axial (2D) Transformed Harmonic Oscillator basis is tested against the HFODD (3D Cartesian HO basis) and HFBRAD (radial coordinate) codes. Results of large-scale ground-state calculations are presented for the SLy4 and SkP interactions.

The X-ray constrained wavefunction (XC-WF) method proposed by Jayatilaka [Jayatilaka & Grimwood (2001) ▸, Acta Cryst. A57, 76-86] has attracted much attention because it represents a possible third way of theoretically studying the electronic structure of atoms and molecules, combining features of the more popular wavefunction- and DFT-based approaches. In its original formulation, the XC-WF te...

We have investigated the ground and excited state properties of two electron atoms using our Fixed-Phase method, including an analysis of exchange and correlation. We present results of our calculations with a trial phase which corresponds to the atomic Hartree-Fock one.

We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian based periodic density functional and Hartree-Fock calculations.

The recent literature on the determination of minimum energy conformations by ab initio quantum mechanical techniques is reviewed. The availability of computer-coded analytical first and second derivatives of the Hartree-Fock energy makes possible calculations that will be of significant assistance in structure determination of molecules. A short review of recent progress in empirical energy mi...

We discuss the properties of the hyperon-hyperon interactions in the recent Nijmegen ESC08 potential, in particular the importance of the coupled-channel structure and related existence of bound states. Brueckner-Hartree-Fock calculations of hypernuclear matter employing these interactions are presented and the structure of hyperon (neutron) stars within this approach is computed. Low maximum m...

The three-dimensional cranking model is used to investigate the microscopic aspects of the rotation of nuclei with the tetrahedral symmetry. Two classes of rotation axes are studied corresponding to two different discrete symmetries of the rotating hamiltonian. Self-consistent Hartree-Fock-Bogoliubov calculations show that the tetrahedral minimum remains remarkably stable until the first single...