相关论文: An approximate method for calculating transfer int…

Calculating intermolecular charge transfer integrals in organic semiconductors requires substantial computer resource for each individual calculation. We might alternatively construct a machine learning model for transfer integrals, which…

We propose a method of simulation that is based on the averaging of formal solutions of the transfer equation by taking the integral by the Monte Carlo method. This method is used to compute two models, which correspond to the limiting…

We present a numerical method and computer code to calculate the radiative transfer and excitation of molecular lines. Formulating the Monte Carlo method from the viewpoint of cells rather than photons allows us to separate local and…

Employing tight-binding approximation we derive a transfer matrix formalism for one-dimensional single photon transport through a composite scattering center, which consists of parallel connected resonator optical waveguides. By solving the…

Time-resolved Faradary rotation experiments have demonstrated coherent transfer of electron spin between CdSe colloidal quantum dots coupled by conjugated molecules. We employ here a Green's function approach, using semi-empirical…

There are various quantum chemical approaches for an ab initio description of transfer integrals within the framework of Marcus theory in the context of electron transfer reactions. In our article we aim to calculate transfer integrals in…

Recent numerical advances in the field of strongly correlated electron systems allow the calculation of the entanglement spectrum and entropies for interacting fermionic systems. An explicit determination of the entanglement (modular)…

We introduce the concept of a "transitory" dynamical system---one whose time-dependence is confined to a compact interval---and show how to quantify transport between two-dimensional Lagrangian coherent structures for the Hamiltonian case.…

Interdiffusion studies become increasingly difficult to perform with the increasing number of elements in a system. It is rather easy to calculate the interdiffusion coefficients for all the compositions in the interdiffusion zone in a…

The electron and photon transport processes in spectroscopy techniques described by the invariant embedding theory is here revisited. We report a convergence method to obtain closed analytical solutions to the 3D integro-differential…

Recent experiments have probed quantum dots through transport measurements in the regime where they are described by a two lead Anderson model. In this paper we develop a new method to analytically compute for the first time the…

Charge transfer among individual atoms in a molecule is the key concept in the modern electronic theory of chemical bonding. In this work, we defined an atomic region between two atoms by Slater orbital exponents of valence electrons and…

We construct commuting transfer matrices for models describing the interaction between a single quantum spin and a single bosonic mode using the quantum inverse scattering framework. The transfer matrices are obtained from certain…

We calculate a Zamolodchikovs' triple integral by the Bernstein-Reznikov method.

We extensively describe our recently established "divide-and-conquer" semiclassical method [M. Ceotto, G. Di Liberto and R. Conte, Phys. Rev. Lett. 119, 010401 (2017)] and propose a new implementation of it to increase the accuracy of…

We show that Hamiltonian monodromy of an integrable two degrees of freedom system with a global circle action can be computed by applying Morse theory to the Hamiltonian of the system. Our proof is based on Takens's index theorem, which…

A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…

An analytical expression for the transfer integral HAB between the localized magnetic orbitals in superexchange-coupled dimers as a function of the type of atoms and geometry of the molecule has been derived by explicitly including orbital…

Measuring the Hamiltonian of dipolar coupled spin systems is usually a difficult task due to the high complexity of their spectra. Currently, molecules with unknown geometrical structure and low symmetry are extremely tedious or impossible…

An integrable Hamiltonian system presents monodromy if the action-angle variables cannot be defined globally. As a prototype of classical monodromy with azimuthal symmetry, we consider a linear molecule interacting with external fields and…