Related papers: Charge-transfer from Regularized Symmetry-Adapted …
Coherent charge transfer in a linear array of tunnel-coupled quantum dots, electrostatically coupled to external gates, is investigated using the Bethe ansatz for a symmetrically biased Hubbard chain. Charge polarization in this correlated…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
Fluctuating-charge models are computationally efficient methods of treating polarization and charge-transfer phenomena in molecular mechanics and classical molecular dynamics simulations. They are also theoretically appealing as they are…
Binary collisions of the gyrating charged particles in an external magnetic field are considered within a classical second-order perturbation theory, i.e., up to contributions which are quadratic in the binary interaction, starting from the…
Polarization and charge transfer are important effects which are difficult to describe using conventional force fields. Charge equilibration models can include both of these effects in large-scale molecular simulations. However, these…
A path integral approach has been generalized for the non-relativistic electron charge transfer processes. The charge transfer - the capture of an electron by an ion passing another atom or more generally the problem of rearrangement…
We extend first-order multiconfigurational symmetry-adapted perturbation theory, SAPT(MC), [Hapka M. et al. JCTC, 2021, 17], to account for double-exchange effects, where up to two electron pairs are exchanged between interacting monomers.…
The Mott-Anderson transition in the disordered charge-transfer model displays several new features in comparison to what is found in the disordered single-band Hubbard model, as recently demonstrated by large-scale computational…
The concept of charge-transfer (CT) transitions in ferrites is based on the cluster approach and takes into account the relevant interactions as the low-symmetry crystal field, spin-orbital, Zeeman, exchange and exchange-relativistic…
Current transfer is defined as a charge transfer process where the transferred charge carries information about its original motion. We have recently suggested that such transfer causes the asymmetry observed in electron transfer induced by…
An asymptotic scaling theory is presented using the conceptual basis of trapping-free subspace (i.e., orthogonal subspace) to establish the generic mechanism of optimal efficiency of excitation energy transfer (EET) in light-harvesting…
We predict a new electron pair-tunneling (PT) resonance in non-linear transport through quantum dots with positive charging energies exceeding the broadening due to thermal and quantum fluctuations. The PT resonance shows up in the…
We study charge transfer between donor-acceptor molecules subject to a mirror symmetry constraint in the presence of a dissipative environment. The symmetry requirement leads to the breakdown of the standard single reaction coordinate…
Charge-ordering phenomena have been highly topical over the last few years. A phase transition towards a charge ordered state has been observed experimentally in several classes of materials. Among them, many studies have been devoted to…
We examine the charge transport through disordered arrays of metallic dots using numerical simulations. We find power law scaling in the current-voltage curves for arrays containing no voids, while for void-filled arrays charge bottlenecks…
The spin polarized charge transport is systematically analyzed as a thermally driven stochastic process. The approach is based on Kramers' equation describing the semiclassical motion under the inclusion of stochastic and damping forces.…
The statistics of charge transport across a tunnel junction with energy-dependent scattering is investigated. A model with quadratic dispersion relation is discussed in general and, independently, in the two limiting cases of a large…
One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…
Fluctuating-charge models have been used to model polarization effects in molecular mechanics methods. However, they overestimate polarizabilities in large systems. Previous attempts to remedy this have been at the expense of forbidding…
The strong-coupling perturbation theory (SCPT) for correlated electron systems is extended to the case of full Coulomb interaction. The Coulomb mechanism of the orbital polarization is discussed and attention is paid to the importance of…