189 research outputs found
Calculating response functions in time domain with non-orthonormal basis sets
We extend the recently proposed order-N algorithms (cond-mat/9703224) for
calculating linear- and nonlinear-response functions in time domain to the
systems described by nonorthonormal basis sets.Comment: 4 pages, no figure
Temperature dependence of ESR intensity for the nanoscale molecular magnet V15
The electron spin resonance (ESR) of nanoscale molecular magnet is studied. Since the Hamiltonian of has a large
Hilbert space and numerical calculations of the ESR signal evaluating the Kubo
formula with exact diagonalization method is difficult, we implement the
formula with the help of the random vector technique and the Chebyshev
polynominal expansion, which we name the double Chebyshev expansion method. We
calculate the temperature dependence of the ESR intensity of and
compare it with the data obtained in experiment. As another complementary
approach, we also implement the Kubo formula with the subspace iteration method
taking only important low-lying states into account. We study the ESR
absorption curve below by means of both methods. We find that side
peaks appear due to the Dzyaloshinsky-Moriya interaction and these peaks grows
as temperature decreases.Comment: 9 pages, 4 figures. To appear in J. Phys. Soc. Jpn. Supp
Algorithm for Linear Response Functions at Finite Temperatures: Application to ESR spectrum of s=1/2 Antiferromagnet Cu benzoate
We introduce an efficient and numerically stable method for calculating
linear response functions of quantum systems at finite
temperatures. The method is a combination of numerical solution of the
time-dependent Schroedinger equation, random vector representation of trace,
and Chebyshev polynomial expansion of Boltzmann operator. This method should be
very useful for a wide range of strongly correlated quantum systems at finite
temperatures. We present an application to the ESR spectrum of s=1/2
antiferromagnet Cu benzoate.Comment: 4 pages, 4 figure
Direct perturbation theory on the shift of Electron Spin Resonance
We formulate a direct and systematic perturbation theory on the shift of the
main paramagnetic peak in Electron Spin Resonance, and derive a general
expression up to second order. It is applied to one-dimensional XXZ and
transverse Ising models in the high field limit, to obtain explicit results
including the polarization dependence for arbitrary temperature.Comment: 5 pages (no figures) in REVTE
An efficient scheme for numerical simulations of the spin-bath decoherence
We demonstrate that the Chebyshev expansion method is a very efficient
numerical tool for studying spin-bath decoherence of quantum systems. We
consider two typical problems arising in studying decoherence of quantum
systems consisting of few coupled spins: (i) determining the pointer states of
the system, and (ii) determining the temporal decay of quantum oscillations. As
our results demonstrate, for determining the pointer states, the
Chebyshev-based scheme is at least a factor of 8 faster than existing
algorithms based on the Suzuki-Trotter decomposition. For the problems of
second type, the Chebyshev-based approach has been 3--4 times faster than the
Suzuki-Trotter-based schemes. This conclusion holds qualitatively for a wide
spectrum of systems, with different spin baths and different Hamiltonians.Comment: 8 pages (RevTeX), 3 EPS figure
Superconductive "sodalite"-like clathrate calcium hydride at high pressures
Hydrogen-rich compounds hold promise as high-temperature superconductors
under high pressures. Recent theoretical hydride structures on achieving
high-pressure superconductivity are composed mainly of H2 fragments. Through a
systematic investigation of Ca hydrides with different hydrogen contents using
particle-swam optimization structural search, we show that in the stoichiometry
CaH6 a body-centred cubic structure with hydrogen that forms unusual "sodalite"
cages containing enclathrated Ca stabilizes above pressure 150 GPa. The
stability of this structure is derived from the acceptance by two H2 of
electrons donated by Ca forming a "H4" unit as the building block in the
construction of the 3-dimensional sodalite cage. This unique structure has a
partial occupation of the degenerated orbitals at the zone centre. The
resultant dynamic Jahn-Teller effect helps to enhance electron-phonon coupling
and leads to superconductivity of CaH6. A superconducting critical temperature
(Tc) of 220-235 K at 150 GPa obtained from the solution of the Eliashberg
equations is the highest among all hydrides studied thus far.Comment: 19 pages, 4 figure
Classification of singular Q-homology planes. I. Structure and singularities
A Q-homology plane is a normal complex algebraic surface having trivial
rational homology. We obtain a structure theorem for Q-homology planes with
smooth locus of non-general type. We show that if a Q-homology plane contains a
non-quotient singularity then it is a quotient of an affine cone over a
projective curve by an action of a finite group respecting the set of lines
through the vertex. In particular, it is contractible, has negative Kodaira
dimension and only one singular point. We describe minimal normal completions
of such planes.Comment: improved results from Ph.D. thesis (University of Warsaw, 2009), 25
pages, to appear in Israel J. Mat
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