The multiconfiguration time-dependent Hartree–Fock (MCTDHF for short) system is an approximation of the linear many-particle Schrödinger equation with a binary interaction potential by nonlinear " one-particle " equations. MCTDHF methods are widely used for numerical calculations of the dynamics of few-electron systems in quantum physics and quantum chemistry, but the time-dependent case still ...

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

We adress the problem of Fock space representations of (free) multiplet component fiels encountered in supersymmetric quantum field theory insisting on positivity and causality. We look in detail on the scalar and Majorana components of the chiral supersymmetric multiplet. Several Fock space representations are introduced. The last section contains a short application to the supersymmetric Epst...

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

At the present study, different properties of Sarin with the formula [(CH3)2CHO]CH3POF was studiedin gas phase. Geometrical optimizations of Sarin, single point calculation, NMR and Electricalparameters were carried out in gas phase with the Hartee -Fock method coupled to 6-31g* basis setsfor all atoms. The results obtained from a comparison between tables and charts came up fordiscussion and a...

The solution of the Hartree-Fock equations involves the iterative construction of the Fock matrix based on approximate molecular orbit& and the diagonal&&ion of that Fock matrix to obtain new approximations to those orbitals. A significant portion of this work is unnecessary, however, because the occupied molecular orbitals, which are required to construct the Fock matrix, represent a small fra...

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...

We have developed a new method for the fast computation of wavelengths and oscillator strengths for medium-Z atoms and ions, up to iron, at neutron star magnetic field strengths. The method is a parallelized Hartree-Fock approach in adiabatic approximation based on finite-element and B-spline techniques. It turns out that typically 15–20 finite elements are sufficient to calculate energies to w...

We propose a simple iterative algorithm to construct the optimal multiconfiguration approximation of an N -fermion wave function. Namely, M N single-particle orbitals are sought iteratively so that the projection of the given wave function in the C M -dimensional configuration subspace is maximized. The algorithm has a monotonic convergence property and can be easily parallelized. The significa...

We utilize the shell model Monte Carlo method to study the structure of rare earth nuclei. This work demonstrates the first systematic full oscillator shell with intruder calculations in such heavy nuclei. Exact solutions of a pairing plus quadrupole Hamiltonian are compared with the static path approximation in several dysprosium isotopes from A5152 to 162, including the odd mass A5153. Some c...