Comment on ``Density-matrix renormalization-group method for excited states''

In a Physical Review B paper Chandross and Hicks claim that an analysis of the density-density correlation function in the dimerised Hubbard model of polyacetylene indicates that the optical exciton is bound, and that a previous study by Boman and Bursill that concluded otherwise was incorrect due to numerical innacuracy. We show that the method used in our original paper was numerically sound and well established in the literature. We also show that, when the scaling with lattice size is analysed, the interpretation of the density-density correlation function adopted by Chandross and Hicks in fact implies that the optical exciton is unbound.Comment: RevTeX, 10 pages, 4 eps figures fixed and included now in tex

Static Solitons of the Sine-Gordon Equation and Equilibrium Vortex Structure in Josephson Junctions

The problem of vortex structure in a single Josephson junction in an external magnetic field, in the absence of transport currents, is reconsidered from a new mathematical point of view. In particular, we derive a complete set of exact analytical solutions representing all the stationary points (minima and saddle-points) of the relevant Gibbs free-energy functional. The type of these solutions is determined by explicit evaluation of the second variation of the Gibbs free-energy functional. The stable (physical) solutions minimizing the Gibbs free-energy functional form an infinite set and are labelled by a topological number Nv=0,1,2,... Mathematically, they can be interpreted as nontrivial ''vacuum'' (Nv=0) and static topological solitons (Nv=1,2,...) of the sine-Gordon equation for the phase difference in a finite spatial interval: solutions of this kind were not considered in previous literature. Physically, they represent the Meissner state (Nv=0) and Josephson vortices (Nv=1,2,...). Major properties of the new physical solutions are thoroughly discussed. An exact, closed-form analytical expression for the Gibbs free energy is derived and analyzed numerically. Unstable (saddle-point) solutions are also classified and discussed.Comment: 17 pages, 4 Postscript figure

Theory of nonlinear optical properties of phenyl-substituted polyacetylenes

In this paper we present a theoretical study of the third-order nonlinear optical properties of poly(diphenyl)polyacetylene (PDPA) pertaining to the third-harmonic-generation (THG) process. We study the aforesaid process in PDPA's using both the independent electron Hueckel model, as well as correlated-electron Pariser-Parr-Pople (P-P-P) model. The P-P-P model based calculations were performed using various configuration interaction (CI) methods such as the the multi-reference-singles-doubles CI (MRSDCI), and the quadruples-CI (QCI) methods, and the both longitudinal and the transverse components of third-order susceptibilities were computed. The Hueckel model calculations were performed on oligo-PDPA's containing up to fifty repeat units, while correlated calculations were performed for oligomers containing up to ten unit cells. At all levels of theory, the material exhibits highly anisotropic nonlinear optical response, in keeping with its structural anisotropy. We argue that the aforesaid anisotropy can be divided over two natural energy scales: (a) the low-energy response is predominantly longitudinal and is qualitatively similar to that of polyenes, while (b) the high-energy response is mainly transverse, and is qualitatively similar to that of trans-stilbene.Comment: 13 pages, 7 figures (included), to appear in Physical Review B (April 15, 2004

Classification of integrable hydrodynamic chains and generating functions of conservation laws

New approach to classification of integrable hydrodynamic chains is established. Generating functions of conservation laws are classified by the method of hydrodynamic reductions. N parametric family of explicit hydrodynamic reductions allows to reconstruct corresponding hydrodynamic chains. Plenty new hydrodynamic chains are found

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

Excited states of linear polyenes

We present density matrix renormalisation group calculations of the Pariser- Parr-Pople-Peierls model of linear polyenes within the adiabatic approximation. We calculate the vertical and relaxed transition energies, and relaxed geometries for various excitations on long chains. The triplet (3Bu+) and even- parity singlet (2Ag+) states have a 2-soliton and 4-soliton form, respectively, both with large relaxation energies. The dipole-allowed (1Bu-) state forms an exciton-polaron and has a very small relaxation energy. The relaxed energy of the 2Ag+ state lies below that of the 1Bu- state. We observe an attraction between the soliton-antisoliton pairs in the 2Ag+ state. The calculated excitation energies agree well with the observed values for polyene oligomers; the agreement with polyacetylene thin films is less good, and we comment on the possible sources of the discrepencies. The photoinduced absorption is interpreted. The spin-spin correlation function shows that the unpaired spins coincide with the geometrical soliton positions. We study the roles of electron-electron interactions and electron-lattice coupling in determining the excitation energies and soliton structures. The electronic interactions play the key role in determining the ground state dimerisation and the excited state transition energies.Comment: LaTeX, 15 pages, 9 figure

First Passage Time Distribution and Number of Returns for Ultrametric Random Walk

In this paper, we consider a homogeneous Markov process \xi(t;\omega) on an ultrametric space Q_p, with distribution density f(x,t), x in Q_p, t in R_+, satisfying the ultrametric diffusion equation df(x,t)/dt =-Df(x,t). We construct and examine a random variable \tau (\omega) that has the meaning the first passage times. Also, we obtain a formula for the mean number of returns on the interval (0,t] and give its asymptotic estimates for large t.Comment: 20 page