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We develop a theoretical and computational framework to study polarons in semiconductors and insulators from first principles. Our approach provides the formation energy, excitation energy, and wavefunction of both electron and hole…
Controlling nonlinear effects in micro- and nano-electro-mechanical systems is essential for unlocking their full potential in sensing, signal processing, and frequency control. In this study, we develop a voltage-dependent Hamiltonian…
The two-dimensional Su-Schrieffer-Heeger model of electrons coupled to quantum phonons is investigated using Langevin dynamics within the framework of auxiliary-field quantum Monte Carlo. Based on an explicit determination of the density of…
Laser control of solids was so far mainly discussed in the context of strong classical nonlinear light-matter coupling in a pump-probe framework. Here we propose a quantum-electrodynamical setting to address the coupling of a…
The long-range Froehlich electron-phonon interaction has been identified as the most essential for pairing in high-temperature superconductors owing to poor screening, as is now confirmed by optical, isotope substitution, recent…
Electron-phonon coupling, diagonal in a real space formulation, leads to polaron paradigm of smoothly varying properties. However, fundamental changes, namely the singular behavior of polarons, occur if non-diagonal pairing is involved into…
We propose the implementation of a digital quantum simulator for prototypical spin models in a circuit quantum electrodynamics architecture. We consider the feasibility of the quantum simulation of Heisenberg and frustrated Ising models in…
We study equilibrium and nonequilibrium properties of electron-phonon systems described by the Hubbard-Holstein model using the dynamical mean-field theory. In equilibrium, we benchmark the results for impurity solvers based on the…
Nonlinear phononics holds the promise for controlling properties of quantum materials on the ultrashort timescale. Using nonequilibrium dynamical mean-field theory, we solve a model for the description of organic solids, where correlated…
The simulation of strongly correlated fermionic systems remains one of the most significant challenges in computational physics due to the exponential growth of the Hilbert space and the fermionic sign problem. In this work, we present a…
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…
The crossover from quasi free electron to small polaron in the Holstein model for a single electron is studied by means of both exact and self-consistent calculations in one dimension and on an infinite coordination lattice, in order to…
Arrays of coupled phonon cavities each including an impurity qubit in silicon are considered. We study experimentally feasible architectures that can exhibit quantum many-body phase transitions of phonons, e.g. Mott insulator and superfluid…
When the electron-phonon coupling is quadratic in the phonon coordinates, electrons can pair to form bipolarons due to phonon zero-point fluctuations, a purely quantum effect. We study superconductivity originating from this pairing…
We consider electron(hole)-phonon coupling in crystalline organic semiconductors, using naphthalene for our case study. Employing a first-principles approach, we compute the changes in the self-consistent Kohn-Sham potential corresponding…
We study a Su-Schrieffer-Heeger electron-phonon model on a square lattice by means of auxiliary-field quantum Monte Carlo simulations. The addition of a symmetry-allowed interaction permits analytical integration over the phonons at the…
With the increasing size of quantum processors, sub-modules that constitute the processor hardware will become too large to accurately simulate on a classical computer. Therefore, one would soon have to fabricate and test each new design…
We propose a scheme for controlling a radio-frequency mechanical resonator at the quantum level using a superconducting qubit. The mechanical part of the circuit consists of a suspended micrometer-long beam that is embedded in the loop of a…
We describe quantum entanglement inherent to the polaron ground states of coupled electron-phonon (or, more generally, particle-phonon) systems based on a model comprising both local (Holstein-type) and nonlocal (Peierls-type) coupling. We…
A recent experiment by Shimizu et al. has provided evidence of a superconducting phase in hcp Fe under pressure. To study the pressure-dependence of this superconducting phase we have calculated the phonon frequencies and the…