The Numerov method for linear second-order differential equations is generalized to include equations containing a first derivative term. The method presented has the same degree of accuracy as the ordinary Numerov sixth-order method. A general scheme of the application to the numerical solution of the Hartree-Fock equations is considered.

We calculate ground state energies in the Brueckner-Hartree-Fock theory for N electrons with N 20 confined to a circular quantum dot and in presence of a static magnetic field. Comparison with the predictions of Hartree-Fock, local-spin-density and exact configuration-interaction theories is made. We find that the correlations taken into account in Brueckner-Hartree-Fock calculations give an im...

We report on numerical studies of the influence of Coulomb interactions on localization of electronic wavefunctions in a strong magnetic field. Interactions are treated in the Hartree-Fock approximation. Localization properties are studied both by evaluating participation ratios of Hartree-Fock eigenfunc-tions and by studying the boundary-condition dependence of Hartree-Fock eigenvalues. We fin...

It is well-known that in bulk, the solution of the Bogoliubov-de Gennes equations is the same whether or not the Hartree-Fock term is included. In this case the Hartree-Fock potential is position independent and, so, gives the same contribution to both the single-electron energies and the Fermi level (the chemical potential). Thus, the single-electron energy measured from the Fermi level (it co...

the molecular geometry of complex of adenine with 8 water molecules was calculated with hartree-fock (hf). the standard 6-31g(d) basis set has been employed. the existence of c-h…o hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. we optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...

This chapter presents the Hartree-Fock method with an emphasis on computing the energies of selected closed-shell atoms.

Quantum computational chemistry is a potential application of quantum computers that expected to effectively solve several quantum-chemistry problems, particularly the electronic structure problem. can be compared conventional devices. This review comprehensively investigates applications and overview chemistry, including Hartree-Fock method for information scientists. algorithms, phase estimat...

An ab initio Wannier-function-based approach to electronic groundstate calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously taken into account. The Hartree-Fock groundstate energy, cohesive energy, lattice constant and bulk modulus are calculated in a fully ab initio manner as it i...