112 research outputs found
Trends in condensed matter physics: is research going faster and faster?
In this paper we study research trends in condensed matter physics. Trends
are analyzed by means of the the number of publications in the different
sub-fields as function of the years. We found that many research topics have a
similar behavior with an initial fast growth and a next slower exponential
decay. We derived a simple model to describe this behavior and built up some
predictions for future trends
Correlated geminal wave function for molecules: an efficient resonating valence bond approach
We show that a simple correlated wave function, obtained by applying a
Jastrow correlation term to an Antisymmetrized Geminal Power (AGP), based upon
singlet pairs between electrons, is particularly suited for describing the
electronic structure of molecules, yielding a large amount of the correlation
energy. The remarkable feature of this approach is that, in principle, several
Resonating Valence Bonds (RVB) can be dealt simultaneously with a single
determinant, at a computational cost growing with the number of electrons
similarly to more conventional methods, such as Hartree-Fock (HF) or Density
Functional Theory (DFT). Moreover we describe an extension of the Stochastic
Reconfiguration (SR) method, that was recently introduced for the energy
minimization of simple atomic wave functions. Within this extension the atomic
positions can be considered as further variational parameters, that can be
optimized together with the remaining ones. The method is applied to several
molecules from Li_2 to benzene by obtaining total energies, bond lengths and
binding energies comparable with much more demanding multi configuration
schemes.Comment: 20 pages, 5 figures, to be published in the Journal of Chemical
Physic
Optical properties of periodic systems within the current-current response framework: pitfalls and remedies
We compare the optical absorption of extended systems using the
density-density and current-current linear response functions calculated within
many-body perturbation theory. The two approaches are formally equivalent for a
finite momentum of the external perturbation. At
, however, the equivalence is maintained only if a small
expansion of the density-density response function is used. Moreover, in
practical calculations this equivalence can be lost if one naively extends the
strategies usually employed in the density-based approach to the current-based
approach. Specifically we discuss the use of a smearing parameter or of the
quasiparticle lifetimes to describe the finite width of the spectral peaks and
the inclusion of electron-hole interaction. In those instances we show that the
incorrect definition of the velocity operator and the violation of the
conductivity sum rule introduce unphysical features in the optical absorption
spectra of three paradigmatic systems: silicon (semiconductor), copper (metal)
and lithium fluoride (insulator). We then demonstrate how to correctly
introduce lifetime effects and electron-hole interactions within the
current-based approach.Comment: 17 pages, 6 figure
Exciton-Exciton transitions involving strongly bound Frenkel excitons: an ab initio approach
In pump-probe spectroscopy, two laser pulses are employed to garner dynamical
information from the sample of interest. The pump initiates the optical process
by exciting a portion of the sample from the electronic ground state to an
accessible electronic excited state, an exciton. Thereafter, the probe
interacts with the already excited sample. The change in the absorbance after
pump provides information on transitions between the excited states and their
dynamics. In this work we study these exciton-exciton transitions by means of
an ab initio real time propagation scheme based on dynamical Berry phase
formulation. The results are then analyzed taking advantage of a Fermi-golden
rule approach formulated in the excitonic basis-set and in terms of the
symmetries of the excitonic states. Using bulk LiF and 2D hBN as two prototype
materials, we discuss the selection rules for transitions involving strongly
bound Frenkel excitons, for which the hydrogen model cannot be used
Exploring approximations to the GW self-energy ionic gradients
The accuracy of the many-body perturbation theory GW formalism to calculate
electron-phonon coupling matrix elements has been recently demonstrated in the
case of a few important systems. However, the related computational costs are
high and thus represent strong limitations to its widespread application. In
the present study, we explore two less demanding alternatives for the
calculation of electron-phonon coupling matrix elements on the many-body
perturbation theory level. Namely, we test the accuracy of the static
Coulomb-hole plus screened-exchange (COHSEX) approximation and further of the
constant screening approach, where variations of the screened Coulomb potential
W upon small changes of the atomic positions along the vibrational eigenmodes
are neglected. We find this latter approximation to be the most reliable,
whereas the static COHSEX ansatz leads to substantial errors. Our conclusions
are validated in a few paradigmatic cases: diamond, graphene and the C60
fullerene. These findings open the way for combining the present many-body
perturbation approach with efficient linear-response theories
Theory of phonon-assisted luminescence in solids: Application to hexagonal boron nitride
International audienceIn this manuscript we study luminescence of hexagonal boron nitride (hBN) by means of non-equilibrium Green's functions plus time-dependent perturbation theory. We derive a formula for light emission in solids in the limit of a weak excitation that includes perturbatively the contribution of electron-phonon coupling at the first order. This formula is applied to study luminescence in bulk hBN. This material has attracted interest due to its strong luminescence in the ultraviolet [Watanabe et al., Nature Mat. 3, 404(2004)]. The origin of this luminescence has been widely discussed, but only recently has a clear signature of phonon mediated light emission emerged in the experiments [Cassabois et al., Nature Phot. 10, 262(2016)]. By means of our new theoretical approach we provide a clear and full explanation of light emission in hBN
The Resonating-Valence-Bond Ground State of Li Nanoclusters
We have performed Diffusion Quantum Monte Carlo simulations of Li clusters
showing that Resonating-Valence-Bond (RVB) pairing correlations between
electrons provide a substantial contribution to the cohesive energy. The RVB
effects are identified in terms of electron transfers from s- to p-like
character, constituting a possible explanation for the breakdown of the Fermi
liquid picture observed in recent high resolution Compton scattering
experiments for bulk Li.Comment: 4 pages, 2 figures, 3 table
Phonon surface mapping of graphite: disentangling quasi--degenerate phonon dispersions
The two-dimensional mapping of the phonon dispersions around the point of
graphite by inelastic x-ray scattering is provided. The present work resolves
the longstanding issue related to the correct assignment of transverse and
longitudinal phonon branches at . We observe an almost degeneracy of the
three TO, LA and LO derived phonon branches and a strong phonon trigonal
warping. Correlation effects renormalize the Kohn anomaly of the TO mode, which
exhibits a trigonal warping effect opposite to that of the electronic band
structure. We determined the electron--phonon coupling constant to be
166 in excellent agreement to calculations. These results
are fundamental for understanding angle-resolved photoemission,
double--resonance Raman and transport measurements of graphene based systems
Tight--binding description of the quasiparticle dispersion of graphite and few--layer graphene
A universal set of third--nearest neighbour tight--binding (TB) parameters is
presented for calculation of the quasiparticle (QP) dispersion of stacked
graphene layers () with stacking sequence. The QP
bands are strongly renormalized by electron--electron interactions which
results in a 20% increase of the nearest neighbour in--plane and out--of--plane
TB parameters when compared to band structure from density functional theory.
With the new set of TB parameters we determine the Fermi surface and evaluate
exciton energies, charge carrier plasmon frequencies and the conductivities
which are relevant for recent angle--resolved photoemission, optical, electron
energy loss and transport measurements. A comparision of these quantitities to
experiments yields an excellent agreement. Furthermore we discuss the
transition from few layer graphene to graphite and a semimetal to metal
transition in a TB framework.Comment: Corresponding author: A. Gr\"uneis Tel.: +49 351 4659 519 e--mail:
[email protected]
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