1,157 research outputs found
On the AC spectrum of one-dimensional random Schroedinger operators with matrix-valued potentials
We consider discrete one-dimensional random Schroedinger operators with
decaying matrix-valued, independent potentials. We show that if the l^2-norm of
this potential has finite expectation value with respect to the product measure
then almost surely the Schroedinger operator has an interval of purely
absolutely continuous (ac) spectrum. We apply this result to Schroedinger
operators on a strip. This work provides a new proof and generalizes a result
obtained by Delyon, Simon, and Souillard.Comment: (1 figure
Exploring Biorthonormal Transformations of Pair-Correlation Functions in Atomic Structure Variational Calculations
Multiconfiguration expansions frequently target valence correlation and
correlation between valence electrons and the outermost core electrons.
Correlation within the core is often neglected. A large orbital basis is needed
to saturate both the valence and core-valence correlation effects. This in turn
leads to huge numbers of CSFs, many of which are unimportant. To avoid the
problems inherent to the use of a single common orthonormal orbital basis for
all correlation effects in the MCHF method, we propose to optimize independent
MCHF pair-correlation functions (PCFs), bringing their own orthonormal
one-electron basis. Each PCF is generated by allowing single- and double-
excitations from a multireference (MR) function. This computational scheme has
the advantage of using targeted and optimally localized orbital sets for each
PCF. These pair-correlation functions are coupled together and with each
component of the MR space through a low dimension generalized eigenvalue
problem. Nonorthogonal orbital sets being involved, the interaction and overlap
matrices are built using biorthonormal transformation of the coupled basis sets
followed by a counter-transformation of the PCF expansions.
Applied to the ground state of beryllium, the new method gives total energies
that are lower than the ones from traditional CAS-MCHF calculations using large
orbital active sets. It is fair to say that we now have the possibility to
account for, in a balanced way, correlation deep down in the atomic core in
variational calculations
Symmetry Breaking of Relativistic Multiconfiguration Methods in the Nonrelativistic Limit
The multiconfiguration Dirac-Fock method allows to calculate the state of
relativistic electrons in atoms or molecules. This method has been known for a
long time to provide certain wrong predictions in the nonrelativistic limit. We
study in full mathematical details the nonlinear model obtained in the
nonrelativistic limit for Be-like atoms. We show that the method with sp+pd
configurations in the J=1 sector leads to a symmetry breaking phenomenon in the
sense that the ground state is never an eigenvector of L^2 or S^2. We thereby
complement and clarify some previous studies.Comment: Final version, to appear in Nonlinearity. Nonlinearity (2010) in
pres
A count in the dark
The Census of Marine Life has succeeded in raising awareness about marine biodiversity, and contributed much to our understanding of what lives where. But the project has fallen short of its goal to estimate species abundance
Efficient Algorithm for Asymptotics-Based Configuration-Interaction Methods and Electronic Structure of Transition Metal Atoms
Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B.
D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods
for atoms which reproduce, at fixed finite subspace dimension, the exact
Schr\"odinger eigenstates in the limit of fixed electron number and large
nuclear charge. Here we develop, implement, and apply to 3d transition metal
atoms an efficient and accurate algorithm for asymptotics-based CI.
Efficiency gains come from exact (symbolic) decomposition of the CI space
into irreducible symmetry subspaces at essentially linear computational cost in
the number of radial subshells with fixed angular momentum, use of reduced
density matrices in order to avoid having to store wavefunctions, and use of
Slater-type orbitals (STO's). The required Coulomb integrals for STO's are
evaluated in closed form, with the help of Hankel matrices, Fourier analysis,
and residue calculus.
Applications to 3d transition metal atoms are in good agreement with
experimental data. In particular we reproduce the anomalous magnetic moment and
orbital filling of Chromium in the otherwise regular series Ca, Sc, Ti, V, Cr.Comment: 14 pages, 1 figur
Calculation of the two-photon decay rates of hydrogen-like ions by using B-polynomials
A new approach is laid out to investigate the two photon atomic transitions.
It is based on application of the finite basis solutions constructed from the
Bernstein Polynomial (B-Polynomial) sets. We show that such an approach
provides a very promising route for the relativistic second- (and even
higher-order) calculations since it allows for analytical evaluation of the
involved matrices elements. In order to illustrate possible applications of the
method and to verify its accuracy, detailed calculations are performed for the
2s_{1/2}-1s_{1/2} transition in neutral hydrogen and hydrogen-like ions, and
are compared with the theoretical predictions based on the well-established
B-spline-basis-set approach
Distinct submembrane localisation compartmentalises cardiac NPR1 and NPR2 signalling to cGMP
Natriuretic peptides (NPs) are important hormones that regulate multiple cellular functions including cardiovascular physiology. In the heart, two natriuretic peptide receptors NPR1 and NPR2 act as membrane guanylyl cyclases to produce 3′,5′-cyclic guanosine monophosphate (cGMP). Although both receptors protect from cardiac hypertrophy, their effects on contractility are markedly different, from little effect (NPR1) to pronounced negative inotropic and positive lusitropic responses (NPR2) with unclear underlying mechanisms. Here we use a scanning ion conductance microscopy (SICM) approach combined with Förster resonance energy transfer (FRET)-based cGMP biosensors to show that whereas NPR2 is uniformly localised on the cardiomyocyte membrane, functional NPR1 receptors are found exclusively in membrane invaginations called transverse (T)-tubules. This leads to far-reaching CNP/NPR2/cGMP signals, whereas ANP/NPR1/cGMP signals are highly confined to T-tubular microdomains by local pools of phosphodiesterase 2. This provides a previously unrecognised molecular basis for clearly distinct functional effects engaged by different cGMP producing membrane receptors
Chaos and localization in the wavefunctions of complex atoms NdI, PmI and SmI
Wavefunctions of complex lanthanide atoms NdI, PmI and SmI, obtained via
multi-configuration Dirac-Fock method, are analyzed for density of states in
terms of partial densities, strength functions (), number of principal
components () and occupancies (\lan n_\alpha \ran^E) of single
particle orbits using embedded Gaussian orthogonal ensemble of one plus
two-body random matrix ensembles [EGOE(1+2)]. It is seen that density of states
are in general multi-modal, 's exhibit variations as function of the
basis states energy and 's show structures arising from localized
states. The sources of these departures from EGOE(1+2) are investigated by
examining the partial densities, correlations between , and
\lan n_\alpha \ran^E and also by studying the structure of the Hamiltonian
matrices. These studies point out the operation of EGOE(1+2) but at the same
time suggest that weak admixing between well separated configurations should be
incorporated into EGOE(1+2) for more quantitative description of chaos and
localization in NdI, PmI and SmI.Comment: There are 9 figure
Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set
The implementation of screened hybrid functionals into the WIEN2k code, which
is based on the LAPW basis set, is reported. The Hartree-Fock exchange energy
and potential are screened by means of the Yukawa potential as proposed by
Bylander and Kleinman [Phys. Rev. B 41, 7868 (1990)] for the calculation of the
electronic structure of solids with the screened-exchange local density
approximation. Details of the formalism, which is based on the method of
Massidda, Posternak, and Baldereschi [Phys. Rev. B 48, 5058 (1993)] for the
unscreened Hartree-Fock exchange are given. The results for the
transition-energy and structural properties of several test cases are
presented. Results of calculations of the Cu electric-field gradient in Cu2O
are also presented, and it is shown that the hybrid functionals are much more
accurate than the standard local-density or generalized gradient
approximations
Spin-other-orbit operator in the tensorial form of second quantization
The tensorial form of the spin-other-orbit interaction operator in the
formalism of second quantization is presented. Such an expression is needed to
calculate both diagonal and off-diagonal matrix elements according to an
approach, based on a combination of second quantization in the coupled
tensorial form, angular momentum theory in three spaces (orbital, spin and
quasispin), and a generalized graphical technique. One of the basic features of
this approach is the use of tables of standard quantities, without which the
process of obtaining matrix elements of spin-other-orbit interaction operator
between any electron configurations is much more complicated. Some special
cases are shown for which the tensorial structure of the spin-other-orbit
interaction operator reduces to an unusually simple form
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