Related papers: Ground state properties of heavy alkali halides
We calculate cohesive properties of LiF, NaF, KF, LiCl, NaCl, and KCl with ab-initio quantum chemical methods. The coupled-cluster approach is used to correct the Hartree-Fock crystal results for correlations and to systematically improve…
We carry out first-principle calculations of scalar and tensor components of the static electric dipole polarizabilities of six low-lying states of lithium (Li), sodium (Na) and potassium (K) alkali atoms in the linear response approach.…
The combination of the configuration interaction method and all-order single-double coupled-cluster technique is used to calculate excitation energies, ionization potentials and static dipole polarizabilities of superheavy elements…
Removal energies and hyperfine constants of the lowest four $ns, np_{1/2}$ and $np_{3/2}$ states in Na, K, Rb and Cs are calculated; removal energies of the n=7--10 states and hyperfine constants of the n=7 and 8 states in Fr are also…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
We present a preliminary analysis of the heavy-heavy spectrum and heavy-light decay constants in full QCD, using a tadpole-improved SW quark action and an RG-improved gauge action on a 16^3 x 32 lattice with four sea quark masses…
A relativistic Hartree-Bogoliubov (RHB) model based on quark-meson coupling is developed, with a new parametrization derived from experimental observables. Using this model, we systematically investigate the ground-state properties of…
Electron-correlation effects on cohesive energy, lattice constant and bulk compressibility of rutile are calculated using an ab-initio scheme. A competition between the two groups of partially covalent Ti-O bonds is the reason that the…
I review the current status of lattice calculations of the properties of bound states containing one or more heavy quarks. Many of my remarks focus on the heavy-light leptonic decay constants, such as $f_B$, for which the systematic errors…
We use relativistic Hartree-Fock and correlation potential methods to calculate nuclear spin-dependent parity non-conserving amplitudes (dominated by the nuclear anapole moment) between hyperfine structure components of the ground state of…
Correlated ab-initio ground-state calculations, using relativistic energy-consistent pseudopotentials, are performed for six II-VI semiconductors. Valence ($ns,np$) correlations are evaluated using the coupled cluster approach with single…
We review the application of lattice QCD to the phenomenology of b- and c-quarks. After a short discussion of the lattice techniques used to evaluate hadronic matrix elements and the corresponding systematic uncertainties, we summarise…
We use the Berry-phase-based theory of macroscopic polarization of dielectric crystals formulated in terms of Wannier functions, and state-of-the-art Gaussian basis functions, to obtain benchmark ab initio Hartree-Fock values of the Born…
Ground state properties of SiC, AlN, GaN and InN in the zinc-blende and wurtzite structures are determined using an ab initio scheme. For the self-consistent field part of the calculations, the Hartree-Fock program Crystal has been used.…
We apply ab-initio quantum chemical methods to calculate correlation effects on cohesive properties of NiO, thereby extending a recently proposed scheme to transition metal oxides with partially filled $d$-bands. We obtain good agreement…
We calculate the ground-state properties of well deformed, even-even N=Z nuclei in the region between Ni-56 and Sn-100 within two different approaches, focusing on the binding energy and deformation and pairing properties. First, we employ…
We have systematically investigated the ground-state hyperfine structure for alkali-metal atoms ^{87}Rb, ^{133}Cs, ^{211}Fr and alkali-metal-like ions ^{135}Ba^+, ^{225}Ra^+, which are of particular interest for parity violation studies.…
The ground-state properties of superheavy $Z = 122$ isotopes are investigated using the deformed relativistic Hartree-Bogoliubov theory in continuum (DRHBc). Bulk properties, including binding energies, Fermi energies, nucleon separation…
Lattice constants and bulk moduli of eleven cubic III-V semiconductors are calculated using an ab initio scheme. Correlation contributions of the valence electrons, in particular, are determined using increments for localized bonds and for…
Starting with a bare nucleon-nucleon interaction, for the first time the full relativistic Brueckner-Hartree-Fock equations are solved for finite nuclei in a Dirac-Woods-Saxon basis. No free parameters are introduced to calculate the…