Related papers: Solving the Holstein molecular crystal model
Small polaron behavior in a two dimensional honeycomb net is studied by applying the strong coupling perturbative method to the Holstein molecular crystal model. We find that small optical polarons can be mobile also if the electrons are…
We explore the properties of the bipolaron in a 1D Holstein-Hubbard model with dynamical quantum phonons. Using a recently developed variational method combined with analytical strong coupling calculations, we compute correlation functions,…
We analyze electron-phonon correlation functions measured in 1D polaron ground states of the Holstein Hamiltonian using the Global-Local variational method. The spatial collapse of electron-phonon correlations is found to occur in concert…
We develop a microscopic theoryof the trion polaron: a bound state of two electrons and one hole, dressed by longitudinal optical (LO) phonons. Starting from the Frohlich Hamiltonian, which describes the interaction of charged particles…
We review a recent approach for the simulation of many-body interacting systems based on an efficient generalization of the Lanczos method for Quantum Monte Carlo simulations. This technique allows to perform systematic corrections to a…
In this work, we highlight how trapped-ion quantum systems can be used to study generalized Holstein models, and benchmark expensive numerical calculations. We study a particular spin-Holstein model that can be implemented with arrays of…
We present a unified and nonperturbative method for calculating spectral and transport properties of Hamiltonians with simultaneous Holstein (diagonal) and Peierls (off-diagonal) electron-phonon coupling. Our approach is motivated by the…
In the context of the Holstein polaron problem it is shown that the dynamical mean field theory (DMFT) corresponds to the summation of a special class of local diagrams in the skeleton expansion of the self-energy. In the real space…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
We derive an effective Hamiltonian for the two-dimensional Hubbard-Holstein model in the regimes of strong electron-electron and strong electron-phonon interactions by using a nonperturbative approach. In the parameter region where the…
A previously proposed computational procedure for constructing a set of nonorthogonal strongly localised one-electron molecular orbitals (O. Danyliv, L. Kantorovich - physics/0401107) is applied to a perfect $\alpha$-quartz crystal…
QM/MM hybrid methods employ accurate quantum (QM) models only in regions of interest (defects) and switch to computationally cheaper interatomic potential (MM) models to describe the crystalline bulk. We develop two QM/MM hybrid methods for…
We review the basic theoretical background for working out a variational band solution for vibronic polarons in crystals. It is based on the Lee-Low-Pines proposal as extended by Thomas et al. for describing Jahn-Teller polarons along a…
Noncollinear magnetic states in clusters are studied by using the single-band Hubbard Hamiltonian. The unrestricted Hartree-Fock (UHF) approximation is considered without imposing any symmetry constraints neither to the size or orientation…
The paper introduces and characterizes new notions of Lipschitzian and H\"olderian full stability of solutions to general parametric variational systems described via partial subdifferential and normal cone mappings acting in Hilbert…
A single electron in one dimensional lattice is considered within the framework of extended Holstein model at strong-coupling limit. Disordered density-displacement type electron-phonon interaction is proposed. Basic parameters of small…
We develop a cluster typical medium theory to study localization in disordered electronic systems. Our formalism is able to incorporate non-local correlations beyond the local typical medium theory in a systematic way. The cluster typical…
We develop an exact computational method based on numerical X-propagators for solving polaron models with arbitrary nonlinear couplings of local vibration modes to the electron density and magnitude of the hopping amplitude. Our approach…
We present the complete ground state phase diagram of the Holstein model in two and three dimension considering the phonon variables to be classical. We first establish the overall structure of the phase diagram by using exact…
The complex Kohn variational principle and the (correlated) hyperspherical harmonics method are applied to study the proton-deuteron elastic scattering at energies above the deuteron breakup threshold. Results for the elastic cross section…