Related papers: Hubbard $U$ through polaronic defect states
In this work we introduce one dimensional multi-component Hubbard model of 1/r hopping and U on-site energy. The wavefunctions, the spectrum and the thermodynamics are studied for this model in the strong interaction limit $U=\infty$. In…
The scattering of electrons on impurities with internal degrees of freedom is bound to produce the signatures of the scatterer's own dynamics and results in nontrivial electronic transport properties. Previous studies of polaronic…
Any rigorous approach to first-order reduced density (1RDM) matrix functional theory faces the phase dilemma, that is, having to deal with a large number of possible combinations of signs in terms of the electron-electron interaction…
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…
Electron-phonon ($e$-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons and metal-insulator transitions. First-principles approaches enable accurate…
Hubbard-like Hamiltonians are widely used to describe on-site Coulomb interactions in magnetic and strongly-correlated solids, but there is much confusion in the literature about the form these Hamiltonians should take for shells of p and d…
Plutonium dioxide is of high technological importance in nuclear fuel cycle and is particularly crucial in long-term storage of Pu-based radioactive waste. Using first-principles density-functional theory, in this paper we systematically…
We investigate metal-insulator transitions in the Holstein-Hubbard model as a function of the on-site electron-electron interaction U and the electron-phonon coupling g. We use several different numerical methods to calculate the phase…
The differential and total cross sections for electron capture by positrons from helium atoms are calculated using a first-order distorted wave theory satisfying the Coulomb boundary conditions. In this formalism a parametric potential is…
The translationally invariant diagrammatic quantum perturbation theory (TPT) is applied to the polaron problem on the 1D lattice, modeled through the Holstein Hamiltonian with the phonon frequency omega0, the electron hopping t and the…
In this paper we discuss the electronic kinetic energy in the ground state of the Holstein Hamiltonian in one space dimension using the Global-Local variational method together with perturbation theory at weak and strong coupling. The…
We review the description of inclusive single unpolarized light hadron production using fragmentation functions in the framework of the factorization theorem. We summarize the factorization of quantities into perturbatively calculable…
Dynamical simulations of polaron transport in conjugated polymers in the presence of an external time-dependent electric field have been performed within a combined extended Hubbard model (EHM) and Su-Schrieffer-Heeger (SSH) model. Nearly…
We study the atomic and electronic structures of ferroelectric perovskite oxides, BaTiO$_3$, LiNbO$_3$, and PbTiO$_3$ using ab initio extended Hubbard functionals in which the on-site and inter-site Hubbard interactions are determined…
The Mott-Hubbard transition is studied in the context of the two-dimensional Hubbard model. Analytical calculations show the existence of a critical value Uc of the potential strength which separates a paramagnetic metallic phase from a…
Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Magnetic structure affects the energy more strongly than…
A combined experimental and computational methodology for interrogating the phonon contribution to polaron formation in real materials is developed. Using LiF as an example, we show that the recent ab-initio theory of Sio et. al [PRL 122,…
In this study, we investigate the formation of electron and hole small polarons in the prototypical ferroelectric material BaTiO3, with a focus on their interaction with ferroelectric distortive fields. To accurately describe the…
A detailed exploration of the $f$-atomic orbital occupancy space for UO$_2$ is performed using a first principles approach based on density functional theory (DFT), employing a full hybrid functional within a systematic basis set.…
Based on geometry optimization and magnetic structure investigations within density functional theory, unique uranium nitride fluoride UNF, isoelectronic with UO2, is shown to present peculiar differentiated physical properties. Such…