7,753 research outputs found
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 -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
Sustentabilidad de dos sistemas de produccion de semilla pre basica de papa bajo invernadero.
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
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