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We present exact diagonalization results on a modified Peierls-Hubbard model for the neutral-ionic phase transition. The ground state potential energy surface and the infrared intensity of the Peierls mode point to a strong, non-linear…
Dynamics of charge density and lattice displacements after the neutral phase is photoexcited is studied by solving the time-dependent Schr\"odinger equation for a one-dimensional extended Peierls-Hubbard model with alternating potentials.…
Photoinduced dynamics of charge density and lattice displacements is calculated by solving the time-dependent Schr\"odinger equation for a one-dimensional extended Peierls-Hubbard model with alternating potentials for the mixed-stack…
In the framework of the interacting boson model the three transitional regions (rotational-vibrational, rotational-$\gamma$-unstable and, vibrational-$\gamma$-unstable transitions) are reanalyzed. A new kind of plot is presented for…
We describe a variational method to solve the Holstein model for an electron coupled to dynamical, quantum phonons on an infinite lattice. The variational space can be systematically expanded to achieve high accuracy with modest…
The quantum phase transition between a repulsive Luttinger liquid and an insulating Peierls state is studied in the framework of the one-dimensional spinless Holstein model. We focus on the adiabatic regime but include the full quantum…
We propose a novel approach to calculate dynamical processes at ultrafast time scale in molecules in which vibrational and electronic motions are strongly mixed. The relevant electronic orbitals and their interactions are described by a…
Dynamics of ionic-to-neutral and neutral-to-ionic phase transitions induced by intrachain charge-transfer photoexcitations are studied in a quasi-one-dimensional extended Hubbard model with alternating potentials and an electron-lattice…
We present a detailed numerical study of the Hubbard-Holstein model in one dimension at half filling, including full finite-frequency quantum phonons. At half filling, the effects of the electron-phonon and electron-electron interactions…
The Hubbard-Holstein model is one of the simplest to incorporate both electron-electron and electron-phonon interactions. In one dimension at half filling the Holstein electron-phonon coupling promotes onsite pairs of electrons and a…
In order to clarify the physics of the crossover from a Peierls band insulator to a correlated Mott-Hubbard insulator, we analyze ground-state and spectral properties of the one-dimensional half-filled Holstein-Hubbard model using…
The interaction between itinerant and Mott localized electronic states in strongly correlated materials is studied within dynamical mean field theory in combination with the numerical renormalization group method. A novel nonmagnetic zero…
We investigate metal-insulator transitions in the Holstein-Hubbard model as a function of the on-site electron-electron interaction U and the electron-phonon coupling g. We use several different numerical methods to calculate the phase…
We study the complete extended Hubbard-Holstein Hamiltonian on a four-site chain with equally spaced sites, with spacing-dependent electronic interaction parameters evaluated in terms of Wannier functions built from Gaussian atomic…
We explore the quantum phase transitions between two ordered states in the infinite dimensional Hubbard-Holstein model at half filling. Our study is based on the dynamical mean field theory (DMFT) combined with the numerical renormalization…
In order to study consequences of the differences between the ionic-to-neutral and neutral-to-ionic transitions in the one-dimensional extended Peierls-Hubbard model with alternating potentials for the TTF-CA complex, we introduce a double…
The molecular-crystal model, that describes a one-dimensional electron gas interacting with quartic anharmonic lattice vibrations, offers great potentials in the mapping of a relatively wide range of low-dimensional fermion systems coupled…
For electronic states and photoinduced charge dynamics near the neutral-ionic transition in the mixed-stack charge-transfer complex tetrathiafulvalene-$p$-chloranil (TTF-CA), we review the effects of Peierls coupling to lattice phonons…
Diffuse X-ray data for mixed stack organic charge-transfer crystals approaching the neutral-ionic phase transition can be quantitatively explained as due to the softening of the optical phonon branch. The interpretation is fully consistent…
We propose a numerical method which embeds the variational non-Gaussian wavefunction approach within exact diagonalization, allowing for efficient treatment of correlated systems with both electron-electron and electron-phonon interactions.…