36 research outputs found
Influence of electron correlations on ground-state properties of III-V semiconductors
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 pairs and triples of such bonds; individual increments, in turn, are
evaluated using the coupled cluster approach with single and double
excitations. Core-valence correlation is taken into account by means of a core
polarization potential. Combining the results at the correlated level with
corresponding Hartree-Fock data, we obtain lattice constants which agree with
experiment within an average error of -0.2%; bulk moduli are accurate to +4%.
We discuss in detail the influence of the various correlation contributions on
lattice constants and bulk moduli.Comment: 4 pages, Latex, no figures, Phys. Rev. B, accepte
Electron correlations for ground state properties of group IV semiconductors
Valence energies for crystalline C, Si, Ge, and Sn with diamond structure
have been determined using an ab-initio approach based on information from
cluster calculations. Correlation contributions, in particular, have been
evaluated in the coupled electron pair approximation (CEPA), by means of
increments obtained for localized bond orbitals and for pairs and triples of
such bonds. Combining these results with corresponding Hartree-Fock (HF) data,
we recover about 95 % of the experimental cohesive energies. Lattice constants
are overestimated at the HF level by about 1.5 %; correlation effects reduce
these deviations to values which are within the error bounds of this method. A
similar behavior is found for the bulk modulus: the HF values which are
significantly too high are reduced by correlation effects to about 97 % of the
experimental values.Comment: 22 pages, latex, 2 figure
Quantum computation with trapped polar molecules
We propose a novel physical realization of a quantum computer. The qubits are
electric dipole moments of ultracold diatomic molecules, oriented along or
against an external electric field. Individual molecules are held in a 1-D trap
array, with an electric field gradient allowing spectroscopic addressing of
each site. Bits are coupled via the electric dipole-dipole interaction. Using
technologies similar to those already demonstrated, this design can plausibly
lead to a quantum computer with qubits, which can perform CNOT gates in the anticipated decoherence time of s.Comment: 4 pages, RevTeX 4, 2 figures. Edited for length and converted to
RevTeX, but no substantial changes from earlier pdf versio