Related papers: Charge migration in metal-organic frameworks
We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent…
In this work we investigate the effects of the electron-electron interaction between a molecular junction and the metallic leads in time-dependent quantum transport. We employ the recently developed embedded Kadanoff-Baym method [Phys. Rev.…
We establish a universal theory to understand quasiparticle Hall effects and transverse charge-carrier transport in organic semiconductors. The simulations are applied to organic crystals inspired by rubrene and cover multiple transport…
The electron transport through a monoatomic metallic wire connected to leads is investigated using the tight-binding Hamiltonian and Green's function technique. Analytical formulas for the transmittance are derived and M-atom oscillations…
Hall effect measurements are important for elucidating the fundamental charge transport mechanisms and intrinsic mobility in organic semiconductors. However, Hall effect studies frequently reveal an unconventional behavior that cannot be…
We develop a new three-dimensional multiparticle Monte Carlo ({\it 3DmpMC}) approach in order to study the hopping charge transport in disordered organic molecular media. The approach is applied here to study the charge transport across an…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
Effect of energetic disorder on charge carrier transport in organic materials has been reexamined. A reliable method for mobility calculation and subsequent evaluation of relevant disorder parameters has been discussed. This method is well…
We investigate the charge and spin transport in a non-Hermitian ring of electrons subject to an external Zeeman field. By introducing non-Hermiticity through anti-Hermitian hopping in the nearest neighbour bonds, we demonstrate that…
We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results…
A scheme for computing charge-transfer matrix elements with the linear combination of fragment molecular orbitals and the 'nonempirically tuned range-separated' density functional is presented. It takes account of the self-consistent…
Strongly correlated metals close to the Mott transition display unusual transport regimes, together with large spectral weight transfers in optics and photoemission. We briefly review the theoretical understanding of these effects, based on…
The multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) theory within second quantization representation of the Fock space, a novel numerically exact methodology to treat many-body quantum dynamics for systems containing…
We present a new approach to carry out non-adiabatic molecular dynamics to study the carrier mobility in an organic monolayer. This approach allows the calculation of a 4802 atom system for 825 fs in about three hours using 51,744 computer…
Polar antiferromagnetic metals have recently garnered increasing interests due to their combined traits of both ferromagnets and antiferromagnets for spintronic applications. However, the inherently incompatible nature of antiferromagnet,…
Organic semiconductors based on small conjugated molecules generally behave as insulators when undoped, but the hetero-interfaces of two such materials can show electrical conductivity as large as in a metal. Although charge transfer is…
An effective set of the Hartree-Fock (HF) equations are derived for electrons of the muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the…
We investigate a theoretical model applicable to molecular conductors, such as TTP and $M(dmit)_2$ salts [M=Ni, Pd, Pt], whose charge carriers orig inate from two kinds of molecular orbitals. The model Hamiltonian consists of two…
I study electron movement in electromagnetic fields beyond the adiabatic approximation, using so-called Stormer theory. Some of the electron orbits are regular or integrable, but their measure is zero. Other orbits, called quasiperiodic,…
For decades, scientists have studied the intricate charge migration dynamics, where after ionization a localized charge distribution ("hole") migrates across the molecule on a femtosecond timescale. This has the potential for controlling…