Related papers: A new self-consistent basis generation scheme for …
A general approach was proposed in this article to develop high-order exponentially fitted basis functions for finite element approximations of multi-dimensional drift-diffusion equations for modeling biomolecular electrodiffusion…
This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…
With the eigen-functional bosonization method, we study one-dimensional strongly correlated electron systems with large momentum ($2k_{F}$ and/or $4k_{F}$) transfer term(s), and demonstrate that this kind of problems ends in to solve the…
We introduce a scalable, translationally invariant variational theory for ab initio polarons that remains applicable across coupling regimes without resorting to supercells. Our approach combines a momentum-projected Toyozawa-type…
We present the first numerically exact study of self-trapped, a.k.a. soliton, states of electrons that form in materials with strong quadratic coupling to the phonon coordinates. Previous studies failed to observe predictions based on the…
We have used an exact diagonalization technique to study the stability of the $t-J$-Holstein and Hubbard-Holstein models under the influence of the electron-phonon interaction. Previous results have been obtained using frozen-phonon…
A convergent perturbation method using modified Lang Firsov transformation is developed for a two-site single-polaron system. The method is applicable for the entire range of the electron-phonon coupling strength from the antiadiabatic…
A new variational perturbation theory is developed based on the $q-$deformed oscillator. It is shown that the new variational perturbation method provides 200 or 10 times better accuracy for the ground state energy of anharmonic oscillator…
We present a method for simulating the time evolution of one-dimensional correlated electron-phonon systems which combines the time-evolving block decimation algorithm with a dynamical optimization of the local basis. This approach can…
Generation of magnon polarons, which are hybridized states resulting from strong magnon-phonon coupling, is a key to enabling coherent manipulation in acoustic and spintronic devices. However, the conventional device configuration, a…
We explore the influence of two different polarizations of quantum oxygen vibrations on the spacial symmetry of the bound magnetic bipolaron in the context of the t-J model by using exact diagonalization within a limited functional space.…
We demonstrate that basis sets suitable for electronic structure calculations can be obtained from simple accuracy considerations for the hydrogenic one-electron ions $Y^{(Y-1)+}$ for $Y\in[1,Z]$, necessitating no self-consistent field…
It's well know that Radial Basis Function approximants suffers of bad conditioning if the simple basis of translates is used. A recent work of M.Pazouki and R.Schaback gives a quite general way to build stable, orthonormal bases for the…
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
We present a theoretical approach to determine the electronic properties of nanoscale systems exhibiting strong electron-electron and electron-phonon interactions and coupled to metallic electrodes. This approach is based on an…
We study the crossover from quasi free electron to small polaron in the Holstein model for a single electron by means of both exact and self-consistent calculations in one dimension and on an infinite coordination lattice. We show that the…
Based on a recently developed variational method, we explore the properties of the Holstein polaron on an infinite lattice in $D$ dimensions, where $ 1 \le D \le 4$. The computational method converges as a power law, so that highly accurate…
Variational principles are important in the investigation of large classes of physical systems. They can be used both as analytical methods as well as starting points for the formulation of powerful computational techniques such as…
We present a comparison of real-space methods based on regular grids for electronic structure calculations that are designed to have basis set variational properties, using as a reference the conventional method of finite differences (a…
The possibility of creating and manipulating nanostructured materials encouraged the exploration of new strategies to control electromagnetic properties. Among the most intriguing nanostructures are those that respond differently to helical…