Atomic Orbitals from Compton Profiles *

Compton profile measurements of lithium fluoride with 662 keV radiation

The isotropic Compton profile of lithium fluoride has been deduced from Compton scattering measurements on poly crystalline sample at gamma ray source energy of 662 keV. Here we report the experimental and theoretical Compton profile of lithium fluoride. We calculated directional Compton profile and their anisotropic effect using self-consistent Hatree-Fock wave functions employed on the linear...

Inelastic magnetic X-ray scattering from highly correlated electron systems: La1.2Sr1.8Mn2O7, La0.7Sr0.3MnO3 and Fe3O4

Magnetic Compton profiles have been measured for the colossal magnetoresistance manganites La1.2Sr1.8Mn2O7 and La0.7Sr0.3MnO3, and for magnetite Fe3O4, along various crystallographic directions, over a wide range of temperatures and magnetic fields. The experimental results are interpreted via first-principles computations for the double layer manganite, La1.2Sr1.8Mn2O7, and by using a simple m...

Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion coupled-cluster formalism: theory, implementation, and examples.

Implementation of Dyson orbitals for coupled-cluster and equation-of-motion coupled-cluster wave functions with single and double substitutions is described and demonstrated by examples. Both ionizations from the ground and electronically excited states are considered. Dyson orbitals are necessary for calculating electronic factors of angular distributions of photoelectrons, Compton profiles, e...

Computation of Compton profiles in a weak laser field.

Obtaining Wannier Functions of a Crystalline Insulator within a Hartree-Fock approach: applications to LiF and LiCl

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...