255 research outputs found
One Dimensional Kondo Lattice Model Studied by the Density Matrix Renormalization Group Method
Recent developments of the theoretical investigations on the one-dimensional
Kondo lattice model by using the density matrix renormalization group (DMRG)
method are discussed in this review. Short summaries are given for the
zero-temperature DMRG, the finite-temperature DMRG, and also its application to
dynamic quantities. Away from half-filling, the paramagnetic metallic state is
shown to be a Tomonaga-Luttinger liquid with the large Fermi surface. For the
large Fermi surface its size is determined by the sum of the densities of the
conduction electrons and the localized spins. The correlation exponent K_rho of
this metallic phase is smaller than 1/2. At half-filling the ground state is
insulating. Excitation gaps are different depending on channels, the spin gap,
the charge gap and the quasiparticle gap. Temperature dependence of the spin
and charge susceptibilities and specific heat are discussed. Particularly
interesting is the temperature dependence of various excitation spectra, which
show unusual properties of the Kondo insulators.Comment: 18 pages, 23 Postscript figures, REVTe
Hydrogen atom in phase space. The Kirkwood-Rihaczek representation
We present a phase-space representation of the hydrogen atom using the
Kirkwood-Rikaczek distribution function. This distribution allows us to obtain
analytical results, which is quite unique because an exact analytical form of
the Wigner functions corresponding to the atom states is not known. We show how
the Kirkwood-Rihaczek distribution reflects properties of the hydrogen atom
wave functions in position and momentum representations.Comment: 5 pages (and 5 figures
Structural and energetic properties of nickel clusters:
The four most stable structures of Ni clusters with from 2 to 150
have been determined using a combination of the embedded-atom method in the
version of Daw, Baskes and Foiles, the {\it variable metric/quasi-Newton}
method, and our own {\it Aufbau/Abbau} method. A systematic study of
energetics, structure, growth, and stability of also larger clusters has been
carried through without more or less severe assumptions on the initial
geometries in the structure optimization, on the symmetry, or on bond lengths.
It is shown that cluster growth is predominantly icosahedral with of
{\it fcc}, {\it tetrahedral} and {\it decahedral} growth. For the first time in
unbiased computations it is found that Ni is the multilayer (third
Mackay) icosahedron. Further, we point to an enhanced ability of {\it fcc}
clusters to compete with the icosahedral and decahedral structures in the
vicinity of N=79. In addition, it is shown that conversion from the {\it
hcp}/anti-Mackay kind of icosahedral growth to the {\it fcc}/Mackay one occurs
within a transition layer including several cluster sizes. Moreover, we present
and apply different analytical tools in studying structural and energetic
properties of such a large class of clusters. These include means for
identifying the overall shape, the occurrence of atomic shells, the similarity
of the clusters with, e.g., fragments of the {\it fcc} crystal or of a large
icosahedral cluster, and a way of analysing whether the -atom cluster can be
considered constructed from the -atom one by adding an extra atom. In
addition, we compare in detail with results from chemical-probe experiment.
Maybe the most central result is that first for clusters with above 80
general trends can be identified.Comment: 37 pages, 11 figure
Efficacy and safety of a new combination of calcipotriol and betamethasone dipropionate (once or twice daily) compared to calcipotriol (twice daily) in the treatment of psoriasis vulgaris: a randomized, double-blind, vehicle-controlled clinical trial.
Background Calcipotriol and betamethasone dipropionate are both widely used, effective treatments for psoriasis. Vitamin D analogues and topical corticosteroids have different mechanisms of action in the treatment of psoriasis. A new vehicle has been developed in order to contain both calcipotriol (50 micro g g-1) and betamethasone dipropionate (0.5 mg g-1) in an ointment form. By using calcipotriol and a corticosteroid together, greater efficacy may be achieved than by using either compound alone. Objectives The present study was conducted in order to compare the clinical efficacy and safety of the combined ointment formulation used once daily with the vehicle ointment used twice daily, calcipotriol ointment used twice daily and the combined formulation used twice daily in psoriasis vulgaris. Methods This was an international, multicentre, prospective, randomized, double-blind, vehicle-controlled, parallel group, 4-week study in patients with psoriasis vulgaris amenable to topical treatment. Patients were randomized to one of four treatment groups: combined formulation once daily, combined formulation twice daily, calcipotriol twice daily or vehicle twice daily. Efficacy and safety were assessed. Results There was no statistically significant difference in the mean percentage change in the Psoriasis Area and Severity Index (PASI) from baseline to end of treatment between the two combined formulation groups, but the difference in PASI reduction was significantly higher in the combined formulation groups (68.6% once daily, 73.8% twice daily) than in both the twice daily calcipotriol group (58.8%) and the vehicle group (26.6%). Safety data showed the frequency of adverse events to be less in the combined formulation groups than in both the calcipotriol group and the vehicle group. The proportion of patients with lesional/perilesional adverse reactions was less in the combined formulation groups and vehicle group than in the calcipotriol group (9.9% combined formulation once daily, 10.6% combined formulation twice daily, 19.8% calcipotriol, 12.5% vehicle). Conclusions No statistically significant nor clinically relevant difference in efficacy was seen between the combined formulation used once daily and twice daily. When compared to vehicle ointment or calcipotriol ointment alone, the combined formulation was shown to be clearly more efficacious
Ab initio many-body calculations on infinite carbon and boron-nitrogen chains
In this paper we report first-principles calculations on the ground-state
electronic structure of two infinite one-dimensional systems: (a) a chain of
carbon atoms and (b) a chain of alternating boron and nitrogen atoms. Meanfield
results were obtained using the restricted Hartree-Fock approach, while the
many-body effects were taken into account by second-order M{\o}ller-Plesset
perturbation theory and the coupled-cluster approach. The calculations were
performed using 6-31 basis sets, including the d-type polarization
functions. Both at the Hartree-Fock (HF) and the correlated levels we find that
the infinite carbon chain exhibits bond alternation with alternating single and
triple bonds, while the boron-nitrogen chain exhibits equidistant bonds. In
addition, we also performed density-functional-theory-based local density
approximation (LDA) calculations on the infinite carbon chain using the same
basis set. Our LDA results, in contradiction to our HF and correlated results,
predict a very small bond alternation. Based upon our LDA results for the
carbon chain, which are in agreement with an earlier LDA calculation
calculation [ E.J. Bylaska, J.H. Weare, and R. Kawai, Phys. Rev. B 58, R7488
(1998).], we conclude that the LDA significantly underestimates Peierls
distortion. This emphasizes that the inclusion of many-particle effects is very
important for the correct description of Peierls distortion in one-dimensional
systems.Comment: 3 figures (included). To appear in Phys. Rev.
Using the local density approximation and the LYP, BLYP, and B3LYP functionals within Reference--State One--Particle Density--Matrix Theory
For closed-shell systems, the local density approximation (LDA) and the LYP,
BLYP, and B3LYP functionals are shown to be compatible with reference-state
one-particle density-matrix theory, where this recently introduced formalism is
based on Brueckner-orbital theory and an energy functional that includes exact
exchange and a non-universal correlation-energy functional. The method is
demonstrated to reduce to a density functional theory when the
exchange-correlation energy-functional has a simplified form, i.e., its
integrand contains only the coordinates of two electron, say r1 and r2, and it
has a Dirac delta function -- delta(r1 - r2) -- as a factor. Since Brueckner
and Hartree--Fock orbitals are often very similar, any local exchange
functional that works well with Hartree--Fock theory is a reasonable
approximation with reference-state one-particle density-matrix theory. The LDA
approximation is also a reasonable approximation. However, the Colle--Salvetti
correlation-energy functional, and the LYP variant, are not ideal for the
method, since these are universal functionals. Nevertheless, they appear to
provide reasonable approximations. The B3LYP functional is derived using a
linear combination of two functionals: One is the BLYP functional; the other
uses exact exchange and a correlation-energy functional from the LDA.Comment: 26 Pages, 0 figures, RevTeX 4, Submitted to Mol. Phy
Electronic transport calculations for rough interfaces in Al, Cu, Ag, and Au
We present results of electronic structure and transport calculations for
metallic interfaces, based on density functional theory and the non-equilibrium
Green's functions method. Starting from the electronic structure of smooth Al,
Cu, Ag, and Au interfaces, we study the effects of different kinds of interface
roughness on the transmission coefficient and the I-V characteristic. In
particular, we compare prototypical interface distortions, including vacancies
and metallic impurities.Comment: 15 pages, 10 figure
Nucleation of a sodium droplet on C60
We investigate theoretically the progressive coating of C60 by several sodium
atoms. Density functional calculations using a nonlocal functional are
performed for NaC60 and Na2C60 in various configurations. These data are used
to construct an empirical atomistic model in order to treat larger sizes in a
statistical and dynamical context. Fluctuating charges are incorporated to
account for charge transfer between sodium and carbon atoms. By performing
systematic global optimization in the size range 1<=n<=30, we find that Na_nC60
is homogeneously coated at small sizes, and that a growing droplet is formed
above n=>8. The separate effects of single ionization and thermalization are
also considered, as well as the changes due to a strong external electric
field. The present results are discussed in the light of various experimental
data.Comment: 17 pages, 10 figure
Linear-response theory and lattice dynamics: a muffin-tin orbital approach
A detailed description of a method for calculating static linear-response
functions in the problem of lattice dynamics is presented. The method is based
on density functional theory and it uses linear muffin-tin orbitals as a basis
for representing first-order corrections to the one-electron wave functions. As
an application we calculate phonon dispersions in Si and NbC and find good
agreement with experiments.Comment: 18 pages, Revtex, 2 ps figures, uuencoded, gzip'ed, tar'ed fil
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