Hartree-Fock calculations of a finite inhomogeneous quantum wire

Hartree-Fock calculations of a nite inhomogeneous quantum wire

Finite jellium models. I. Restricted Hartree-Fock calculations.

Restricted Hartree-Fock calculations have been performed on the Fermi configurations of n electrons confined within a cube. The self-consistent-field orbitals have been expanded in a basis of N particle-in-a-box wave functions. The difficult one- and two-electron integrals have been reduced to a small set of canonical integrals that are calculated accurately using quadrature. The total energy a...

Parallel scalability of Hartree-Fock calculations.

Quantum chemistry is increasingly performed using large cluster computers consisting of multiple interconnected nodes. For a fixed molecular problem, the efficiency of a calculation usually decreases as more nodes are used, due to the cost of communication between the nodes. This paper empirically investigates the parallel scalability of Hartree-Fock calculations. The construction of the Fock m...

A method of implementing Hartree-Fock calculations with zero- and finite-range interactions

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...

Evaluation of the Fe Quadrupole Moment from Hartree-Fock Calculations*

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...