相关论文: A variational approach to the optimized phonon tec…
In the preceding Part II, we derived variational equations for the phonon Fourier amplitudes and for the Fourier amplitudes of the fractional contribution of the electronic bands to the trial variational state. These equations are now…
Electron and phonon states in two different models of intentionally disordered superlattices are studied analytically as well as numerically. The localization length is calculated exactly and we found that it diverges for particular…
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…
Engineering of phonons, i.e., collective lattice vibrations in crystals, is essential for manipulating physical properties of materials such as thermal transport, electron-phonon interaction, confinement of lattice vibration, and optical…
We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous…
We consider the Hubbard-Holstein model in the adiabatic limit to investigate the effects of electron-electron interactions on the electron-phonon coupling. To this aim we compute at any momentum and filling the static charge susceptibility…
We introduce variational wave functions to evaluate the ground-state properties of spin-phonon coupled systems described by the Su-Schrieffer-Heeger model. Quantum spins and phonons are treated on equal footing within a Monte Carlo…
The theory of the interaction of electrons with acoustic phonons in multilayer nitride-based AlN/GaN nanostructures was developed for the first time at $T\geqslant 0$ using the method of finite-temperature Green's functions and Dyson…
The problem of the harmonic oscillator with a centrally located delta function potential can be exactly solved in one dimension where the eigenfunctions are expressed as superpositions of the Hermite polynomials or as confluent…
We generalize the momentum average (MA) approximation to study the properties of models with momentum-dependent electron-phonon coupling. As in the case of the application of the original MA to the Holstein model, the results are…
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…
Although the density functional theory plus Hubbard $U$ correction method (DFT+U) is broadly used to study electronic structure of strongly correlated materials, the extension of this method to electron-phonon $g$ matrices has received…
We propose a new density matrix renormalization group (DMRG) approach to study lattices including bosons. The key to the new approach is an exact mapping of a boson site containing 2^N states to N pseudo-sites, each with 2 states. The…
We investigate full quantum mechanical evolution of two electrons nonlinearly coupled to quantum phonons and simulate the dynamical response of the system subject to a short spatially uniform optical pulse that couples to dipole-active…
A recursive method is developed to treat electrons coupled to phonons. It is applied to small systems with $E\otimes\beta$ Jahn-Teller coupling. Two cases are considered, a model with one electron and two orbitals on a single site (related…
Electrostatic correlations and fluctuations in ionic systems can be described within an extended Poisson-Boltzmann theory using a Gaussian variational form. The resulting equations are challenging to solve because they require the solution…
We present selected results for the Holstein molecular crystal model in one space dimension as determined by the Global-Local variational method, including complete polaron energy bands, ground state energies, and effective masses. We…
An original approach is suggested to analysis of full quantum Liouville equation for single electron (quantum particle) interacting with ideal phonon gas (harmonic boson thermostat). It is shown that under the thermodynamic limit this…
We show how the coupling between the phonons and electrons in a strongly correlated metal can result in phonon frequencies which have a non-monotonic temperature dependence. Dynamical mean-field theory is used to study the Hubbard-Holstein…
We present a comprehensive ab initio study of the influence of band structure corrections, particularly the electron effective mass, on the phonon-limited electron drift and Hall mobilities of GaAs. Our approach is based on the DFT+$U$…