Data mining and accelerated electronic structure theory as a tool in the search for new functional materials

Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural data from the Inorganic Crystal Structure Database to generate results for highly accelerated electronic structure calculations of about 22,000 inorganic compounds. It is shown how data mining algorithms employed on the database can identify new functional materials with desired materials properties, resulting in a prediction of 136 novel materials with potential for use as detector materials for ionizing radiation. The methodology behind the automatized ab-initio approach is presented, results are tabulated and a version of the complete database is made available at the internet web site http://gurka.fysik.uu.se/ESP/ (Ref.1).Comment: Project homepage: http://gurka.fysik.uu.se/ESP

Beyond conventional factorization: Non-Hermitian Hamiltonians with radial oscillator spectrum

The eigenvalue problem of the spherically symmetric oscillator Hamiltonian is revisited in the context of canonical raising and lowering operators. The Hamiltonian is then factorized in terms of two not mutually adjoint factorizing operators which, in turn, give rise to a non-Hermitian radial Hamiltonian. The set of eigenvalues of this new Hamiltonian is exactly the same as the energy spectrum of the radial oscillator and the new square-integrable eigenfunctions are complex Darboux-deformations of the associated Laguerre polynomials.Comment: 13 pages, 7 figure

Quantum mechanical spectral engineering by scaling intertwining

Using the concept of spectral engineering we explore the possibilities of building potentials with prescribed spectra offered by a modified intertwining technique involving operators which are the product of a standard first-order intertwiner and a unitary scaling. In the same context we study the iterations of such transformations finding that the scaling intertwining provides a different and richer mechanism in designing quantum spectra with respect to that given by the standard intertwiningComment: 8 twocolumn pages, 5 figure

Exactly Solvable Hydrogen-like Potentials and Factorization Method

A set of factorization energies is introduced, giving rise to a generalization of the Schr\"{o}dinger (or Infeld and Hull) factorization for the radial hydrogen-like Hamiltonian. An algebraic intertwining technique involving such factorization energies leads to derive $n$-parametric families of potentials in general almost-isospectral to the hydrogen-like radial Hamiltonians. The construction of SUSY partner Hamiltonians with ground state energies greater than the corresponding ground state energy of the initial Hamiltonian is also explicitly performed.Comment: LaTex file, 21 pages, 2 PostScript figures and some references added. To be published in J. Phys. A: Math. Gen. (1998

The supersymmetric modified Poschl-Teller and delta-well potentials

New supersymmetric partners of the modified Poschl-Teller and the Dirac's delta well potentials are constructed in closed form. The resulting one-parametric potentials are shown to be interrelated by a limiting process. The range of values of the parameters for which these potentials are free of singularities is exactly determined. The construction of higher order supersymmetric partner potentials is also investigated.Comment: 20 pages, LaTeX file, 4 eps figure

The dimerized phase of ionic Hubbard models

We derive an effective Hamiltonian for the ionic Hubbard model at half filling, extended to include nearest-neighbor repulsion. Using a spin-particle transformation, the effective model is mapped onto simple spin-1 models in two particular cases. Using another spin-particle transformation, a slightly modified model is mapped into an SU(3) antiferromagnetic Heisenberg model whose exact ground state is known to be spontaneously dimerized. From the effective models several properties of the dimerized phase are discussed, like ferroelectricity and fractional charge excitations. Using bosonization and recent developments in the theory of macroscopic polarization, we show that the polarization is proportional to the charge of the elementary excitations