Exact–exchange Hartree–Fock calculations for periodic systems

Abstract An all-electron ab initio Hartree–Fock calculation (in the impulse approximation) of the Compton profiles of aluminium in the [100], [110] and [111] directions is presented. Comparison is made with previous experimental and calculated results; in spite of the fact that a minimal basis set is employed, the agreement with measured Compton profiles is good, and within the limits of the experimental uncertainty.

[1]  J. Pople,et al.  Self‐Consistent Molecular Orbital Methods. IV. Use of Gaussian Expansions of Slater‐Type Orbitals. Extension to Second‐Row Molecules , 1970 .

[2]  K. Kajantie,et al.  Gamma ray compton profile of aluminium , 1974 .

[3]  J. M. Luttinger.  Analytic Properties of Single-Particle Propagators for Many-Fermion Systems , 1961 .

[4]  R. Dovesi,et al.  Exact-exchange Hartree-Fock calculations for periodic systems. III. Ground-state properties of diamond , 1980 .

[5]  W. Reed.  International Union of Crystallography Commission on Charge, Spin and Momentum Densities. Comparison of experimental methods for the measuring electron momentum distributions , 1976 .

[6]  P. Pattison,et al.  The influence of multiple scattering on the total and differential Compton cross sections in aluminium , 1974 .

[7]  R. Weiss.  The Compton profile and Compton defect in aluminium , 1975 .

[8]  B. Williams.  Compton scattering: The investigation of electron momentum distributions , 1977 .

[9]  J. Dubard.  Compton profile measurements of aluminium and iron with 662 keV γ-radiation , 1978 .

[10]  P. Pattison,et al.  The compton profile of aluminium , 1974 .

[11]  Roberto Dovesi,et al.  Exact-exchange Hartree–Fock calculations for periodic systems. I. Illustration of the method† , 1980 .

[12]  J. Felsteiner,et al.  Symmetry of the compton profile of polycrystalline aluminum , 1972 .

[13]  K. Pandey,et al.  Core-orthogonalization effect and the Compton profile of sodium metal , 1973 .

[14]  R. A. Tawil.  X-ray form factors and the Compton profile in crystalline aluminum , 1975 .

[15]  W. Phillips,et al.  X-Ray Determination of Electron Momenta in Li, Be, B, Na, Mg, Al, and LiF , 1968 .

[16]  R. Currat,et al.  Impulse Approximation in Compton Scattering , 1971 .

[17]  Roberto Dovesi,et al.  Exact-exchange Hartree–Fock calculations for periodic systems. II. Results for graphite and hexagonal boron nitride† , 1980 .

[18]  V. H. Smith,et al.  Evaluation of Momentum Distributions and Compton Profiles for Atomic and Molecular Systems , 1977 .