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Aufsatz
Relativistic Dirac-Fock-Slater program to calculate potential-energy curves for diatomic molecules
(1986)
A LCAO-MO (linear combination of atomic orbitals - molecular orbitals) relativistic Dirac-Fock-Slater program is presented, which allows one to calculate accurate total energies for diatomic molecules.
Numerical atomic Dirac-Fock-Slater wave functions are used as basis functions. All integrations as well as the solution of the Poisson equation are done fully numerical, with a relative accuracy of 10{^-5} - 10{^-6}. The details of the method as well as first results are presented here.
Aufsatz
Theoretical study of the structural dependence of nuclear quadrupole frequencies in high-T_c superconductors
(American Physical Society, 1989)
The remarkable difference between the nuclear quadrupole frequencies v_Q of Cu(1) and Cu(2) in YBa_2Cu_3O_6 and YBa_2Cu_3O_7 is analyzed. We calculate the ionic contribution to the electric field gradients and estimate, by using experimental results for Cu_2O and La_2CuO_4, the contribution of the d valence electrons. Thus, we determine v_Q1, v_Q2, and the asymmetry parameter η for YBa_2Cu_3O_6 and YBa_2Cu_3O_7. The number of holes in dthe Cu-O planes and chains is found to be important for the different behavior of ...
Aufsatz
Theory for the Photoacoustic Response to X-Ray Absorption
(American Physical Society, 1988)
A microscopic theory is presented for the photoacoustic effect induced in solids by x-ray absorption. The photoacoustic effect results from the thermalization of the excited Auger electrons and photoelectrons. We explain the dependence of the photoacoustic signal S on photon energy and the proportionality to the x-ray absorption coefficient in agreement with recent experiments on Cu. Results are presented for the dependence of S on photon energy, sample thickness, and the electronic structure of the absorbing solid.
Aufsatz
Transport properties of one-dimensional, disordered two-band systems
(The Institute of Physics, London, 1986)
We have studied the transport properties of disordered one-dimensional two-band systems. The model includes a narrow d band hybridised with an s band. The Landauer formula was used in the case of a very narrow d band or in the case of short chains. The results were compared with the localisation length of the wavefunctions calculated by the transfer matrix method, which allows the use of very lang chains, and an excellent agreement was obtained.
Aufsatz
Relativistic calculations of atomic structure
(1984)
A review of relativistic atomic structure calculations is given with a emphasis on the Multiconfigurational-Dirac-Fock method. Its problems and deficiencies are discussed together with the contributions which go
beyond the Dirac-Fock procedure.
Aufsatz
Relativistic many-electron SCF correlation diagram for superheavy quasimolecules: Pb - Pb
(1981)
We present the first relativistic many-electron SCF correlation diagram for a superheavy quasimolecule: Pb - Pb. The discussion shows a large number of quantitative as well as qualitative differences as compared with the known one-electron correlation diagram.
Aufsatz
An attempt on the calculation of relativistic potential energy curves: noble gas difluorides
(1980)
Total energy SCF calculations were performed for noble gas difluorides in a relativistic
procedure and compared with analogous non-relativistic calculations. The discrete
variational method with numerical basis functions was used. Rather smooth potential
energy curves could be obtained. The theoretical Kr - F and Xe - F bond distances were calculated to be 3.5 a.u. and 3.6 a.u. which should be compared with the experimental values of 3.54 a.u. and 3.7 a.u. Although the dissociation energies are off by a factor of ...
Aufsatz
Comparison between experiment and theory in heavy electronic systems
(Gräff, G. (Hrsg.), 1981)
Aufsatz
On the total energy of two-electron atoms
(1985)
Using the Multi-Configuration Dirac-Fock (MCDF) method we calculate with 9 configuration state functions the correlation energy as well as the total energy of the lowest J = 0 ground state of all two-electron systems from H- to Thorium (Z = 90). A comparison with experimental data, which are available only in the low Z region, shows a very good agreement.
Aufsatz
{2p_\pi}-{2p_\sigma} crossing in heavy symmetric ion-atom collisions: I. Level structure
(1982)
Ab initio self-consistent DFS calculations are performed for five different symmetric
atomic systems from Ar-Ar to Pb-Pb. The level structure for the {2p_\pi}-{2p_\sigma} crossing as function of the united atomic charge Z_u is studied and interpreted. Manybody effects, spin-orbit splitting, direct relativistic effects as well as indirect relativistic effects are differently important for different Z_u. For the I-I system a comparison with other calculations is given.