624 research outputs found
Dynamical model of the dielectric screening of conjugated polymers
A dynamical model of the dielectric screening of conjugated polymers is
introduced and solved using the density matrix renormalization group method.
The model consists of a line of quantized dipoles interacting with a polymer
chain. The polymer is modelled by the Pariser-Parr-Pople (P-P-P) model. It is
found that: (1) Compared to isolated, unscreened single chains, the screened
1Bu- exciton binding energy is typically reduced by ca. 1 eV to just over 1 eV;
(2) Covalent (magnon and bi-magnon) states are very weakly screened compared to
ionic (exciton) states; (3) Screening of the 1Bu- exciton is closer to the
dispersion than solvation limit.Comment: 12 pages, 2 figure
Can Quantum Lattice Fluctuations Destroy the Peierls Broken Symmetry Ground State?
The study of bond alternation in one-dimensional electronic systems has had a
long history. Theoretical work in the 1930s predicted the absence of bond
alternation in the limit of infinitely long conjugated polymers; a result later
contradicted by experimental investigations. When this issue was re-examined in
the 1950s it was shown in the adiabatic limit that bond alternation occurs for
any value of electron-phonon coupling. The question of whether this conclusion
remains valid for quantized nuclear degrees of freedom was first addressed in
the 1980s. Since then a series of numerical calculations on models with gapped,
dispersionless phonons have suggested that bond alternation is destroyed by
quantum fluctuations below a critical value of electron-phonon coupling. In
this work we study a more realistic model with gapless, dispersive phonons. By
solving this model with the DMRG method we show that bond alternation remains
robust for any value of electron-phonon coupling
Relaxation energies and excited state structures of poly(para-phenylene)
We investigate the relaxation energies and excited state geometries of the
light emitting polymer, poly(para-phenylene). We solve the
Pariser-Parr-Pople-Peierls model using the density matrix renormalization group
method. We find that the lattice relaxation of the dipole-active
state is quite different from that of the state and the
dipole-inactive state. In particular, the state is
rather weakly coupled to the lattice and has a rather small relaxation energy
ca. 0.1 eV. In contrast, the and states are strongly
coupled with relaxation energies of ca. 0.5 and ca. 1.0 eV, respectively. By
analogy to linear polyenes, we argue that this difference can be understood by
the different kind of solitons present in the , and
states. The difference in relaxation energies of the
and states accounts for approximately one-third of the exchange
gap in light-emitting polymers.Comment: Submitted to Physical Review
Peierls transition in the quantum spin-Peierls model
We use the density matrix renormalization group method to investigate the
role of longitudinal quantized phonons on the Peierls transition in the
spin-Peierls model. For both the XY and Heisenberg spin-Peierls model we show
that the staggered phonon order parameter scales as (and the
dimerized bond order scales as ) as (where
is the electron-phonon interaction). This result is true for both linear and
cyclic chains. Thus, we conclude that the Peierls transition occurs at
in these models. Moreover, for the XY spin-Peierls model we show
that the quantum predictions for the bond order follow the classical prediction
as a function of inverse chain size for small . We therefore conclude
that the zero phase transition is of the mean-field type
Renormalization of NN-Scattering with One Pion Exchange and Boundary Conditions
A non perturbative renormalization scheme for Nucleon-Nucleon interaction
based on boundary conditions at short distances is presented and applied to the
One Pion Exchange Potential. It is free of off-shell ambiguities and
ultraviolet divergences, provides finite results at any step of the calculation
and allows to remove the short distance cut-off in a suitable way. Low energy
constants and their non-perturbative evolution can directly be obtained from
experimental threshold parameters in a completely unique and model independent
way when the long range explicit pion effects are eliminated. This allows to
compute scattering phase shifts which are, by construction consistent with the
effective range expansion to a given order in the C.M. momentum . In the
singlet and triplet channels ultraviolet fixed points
and limit cycles are obtained respectively for the threshold parameters. Data
are described satisfactorily up to CM momenta of about .Comment: 22 pages, 10 figures, revte
Effective theories of scattering with an attractive inverse-square potential and the three-body problem
A distorted-wave version of the renormalisation group is applied to
scattering by an inverse-square potential and to three-body systems. In
attractive three-body systems, the short-distance wave function satisfies a
Schroedinger equation with an attractive inverse-square potential, as shown by
Efimov. The resulting oscillatory behaviour controls the renormalisation of the
three-body interactions, with the renormalisation-group flow tending to a limit
cycle as the cut-off is lowered. The approach used here leads to single-valued
potentials with discontinuities as the bound states are cut off. The
perturbations around the cycle start with a marginal term whose effect is
simply to change the phase of the short-distance oscillations, or the
self-adjoint extension of the singular Hamiltonian. The full power counting in
terms of the energy and two-body scattering length is constructed for
short-range three-body forces.Comment: 19 pages (RevTeX), 2 figure
Large scale numerical investigation of excited states in poly(phenylene)
A density matrix renormalisation group scheme is developed, allowing for the
first time essentially exact numerical solutions for the important excited
states of a realistic semi-empirical model for oligo-phenylenes. By monitoring
the evolution of the energies with chain length and comparing them to the
experimental absorption peaks of oligomers and thin films, we assign the four
characteristic absorption peaks of phenyl-based polymers. We also determine the
position and nature of the nonlinear optical states in this model.Comment: RevTeX, 10 pages, 4 eps figures included using eps
A theoretical investigation of the low lying electronic structure of poly(p-phenylene vinylene)
The two-state molecular orbital model of the one-dimensional phenyl-based
semiconductors is applied to poly(p-phenylene vinylene). The energies of the
low-lying excited states are calculated using the density matrix
renormalization group method. Calculations of both the exciton size and the
charge gap show that there are both Bu and Ag excitonic levels below the band
threshold. The energy of the 1Bu exciton extrapolates to 2.60 eV in the limit
of infinite polymers, while the energy of the 2Ag exciton extrapolates to 2.94
eV. The calculated binding energy of the 1Bu exciton is 0.9 eV for a 13
phenylene unit chain and 0.6 eV for an infinite polymer. This is expected to
decrease due to solvation effects. The lowest triplet state is calculated to be
at ca. 1.6 eV, with the triplet-triplet gap being ca. 1.6 eV. A comparison
between theory, and two-photon absorption and electroabsorption is made,
leading to a consistent picture of the essential states responsible for most of
the third-order nonlinear optical properties. An interpretation of the
experimental nonlinear optical spectroscopies suggests an energy difference of
ca. 0.4 eV between the vertical energy and ca. 0.8 eV between the relaxed
energy, of the 1Bu exciton and the band gap, respectively.Comment: LaTeX, 19 pages, 7 eps figures included using epsf. To appear in
Physical Review B, 199
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