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Charge-density waves are responsible for symmetry-breaking displacements of atoms and concomitant changes in the electronic structure. Linear response theories, in particular density-functional perturbation theory, provide a way to study the effect of displacements on both the total energy and the electronic structure based on a single ab initio calculation. In downfolding approaches, the electronic system is reduced to a smaller number of bands, allowing for the incorporation of additional correlation and environmental effects on these bands. However, the physical contents of this downfolded model and its potential limitations are not always obvious. Here, we study the potential-energy landscape and electronic structure of the Su-Schrieffer-Heeger (SSH) model, where all relevant quantities can be evaluated analytically. We compare the exact results at arbitrary displacement with diagrammatic perturbation theory both in the full model and in a downfolded effective single-band model, which gives an instructive insight into the properties of downfolding. An exact reconstruction of the potential-energy landscape is possible in a downfolded model, which requires a dynamical electron-biphonon interaction. The dispersion of the bands upon atomic displacement is also found correctly, where the downfolded model by construction only captures spectral weight in the target space. In the SSH model, the electron-phonon coupling mechanism involves exclusively hybridization between the low- and high-energy bands and this limits the computational efficiency gain of downfolded models.
Over the last several years, a new generation of quantum simulations has greatly expanded our understanding of charge density wave phase transitions in Hamiltonians with coupling between local phonon modes and the on-site charge density. A quite diff
We use Langevin sampling methods within the auxiliary-field quantum Monte Carlo algorithm to investigate the phases of the Su-Schrieffer-Heeger model on the square lattice at the O(4) symmetric point. Based on an explicit determination of the density
Topological physics strongly relies on prototypical lattice model with particular symmetries. We report here on a theoretical and experimental work on acoustic waveguides that is directly mapped to the one-dimensional Su-Schrieffer-Heeger chiral mode
We consider two interacting bosons in a dimerized Su-Schrieffer-Heeger (SSH) lattice. We identify a rich variety of two-body states. In particular, for open boundary conditions and moderate interactions, edge bound states (EBS) are present even for t
We study a single polaron in the Su-Schrieffer-Heeger (SSH) model using four different techniques (three numerical and one analytical). Polarons show a smooth crossover from weak to strong coupling, as a function of the electron-phonon coupling stren