This contribution is devoted to the mathematical analysis of more or less sophisticated approximations of the time evolution of systems of N quantum particles. New results for the Multiconfiguration Time Dependent Hartree Fock (MCTDHF) method (which cover the material of the talk given by the first author at the “Non linear waves conference in honor of Walter Strauss”) are summarized and compar...

Spontaneous fission barriers, quadrupole inertia, and zero-point quadrupole-energy corrections are calculated for 252,256,258 Fm in the framework of the self-consistent Skyrme-Hartree-Fock+BCS theory. Two ways of computing dynamical inertia are employed: the Gaussian Overlap Approximation to the Generator Coordinate Method and crank-ing ansatz. The Skyrme results are compared with those of the ...

Basis set convergence of the Hartree-Fock and the correlation energy is examined for the hydrogen bonded infinite bent chains (HF)∞ and (HCl)∞. We employ series of correlation consistent basis sets up to quintuple ζ quality together with a coupled cluster method (CCSD) to describe electron correlation on ab initio level. The Hartree-Fock energy converges rapidly with increasing basis set qualit...

Articles you may be interested in Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories Capturing static and dynamic correlations by a combination of projected Hartree-Fock and density functional theories J. Bounds on the overlap of the Hartree-Fock, optimized effective potential, and density functional approximations wit...

Spontaneous fission barriers, quadrupole inertia tensor, and zero-point quadrupole correlation energy are calculated for 252,256,258 Fm in the framework of the self-consistent Skyrme-Hartree-Fock+BCS theory. Two ways of computing collective inertia are employed: the Gaussian Overlap Approximation to the Generator Coordinate Method and cranking ansatz. The Skyrme results are compared with those ...

.......................................................................................................... 5 Chapter 1 – Introduction ............................................................................. 8 1.1 Carbon Nanomaterials ............................................................................................9 1.2 Applications of Carbon Nanotubes ..............................

An ab initio Hartree-Fock approach aimed at directly obtaining the localized orthogonal orbitals (Wannier functions) of a crystalline insulator is described in detail. The method is used to perform all-electron calculations on the ground states of crystalline lithium fluoride and lithium chloride, without the use of any pseudo or model potentials. Quantities such as total energy, x-ray structur...

EJectron density distriiutions, derived from ap initio molecular wavefunttions, have been calculated for CNand SCNions. From these dynamic densities were calculated assuming-rigid body thermal. vibrations of the molecules. Comparison with the difference density in NaCN + 2&O, NaSCN and N&SCW, observed by X-ray diffraction, is fair. Remaining differences between theory and experiment are discuss...

In this paper, the Hartree-Fock equations are proved to be the non relativistic limit of the Dirac-Fock equations as far as convergence of \stationary states" is concerned. This property is used to derive a meaningful deenition of \ground state" energy and \ground state" solutions for the Dirac-Fock model.

Charge-density distributions and the associated nuclear radii are calculated with the Hartree-Fock method for comparison with available data from electron scattering. Two forms of Skyrme interactions are used for the calculations. As a further refinement the single-particle occupancies are constrained to values obtained from shell-model calculations. A significant improvement in the agreement i...