相关论文: Modelling Electron Transfers Using Quasidiabatic H…

Finite-temperature phase transitions in quasi-one-dimensional quarter-filled systems are investigated by the extended Hubbard model with electron-lattice coupling. Using a quantum Monte Carlo method combined with the inter-chain mean-field…

Twisted bilayer transition metal dichalcogenides have emerged as important model systems for the investigation of correlated electron physics because their interaction strength, carrier concentration, band structure, and inversion symmetry…

Marcus theory famously predicts that electron-transfer rates decrease once the thermodynamic driving force exceeds the reorganization energy. Yet many systems instead exhibit Rehm-Weller kinetics, in which the rate saturates rather than…

We use the effective Hamiltonian that we recently fitted against the first 306 experimentally observed vibronic transitions of NO2 [J. Chem. Phys. 119, 5923 (2003)] to investigate the time domain nonadiabatic dynamics of this molecule on…

Conical intersections constitute the conceptual bedrock of our working understanding of ultrafast, nonadiabatic processes within photochemistry (and photophysics). Accurate calculation of potential energy surfaces within the vicinity of…

Electron transfer (ET) at electrochemical interfaces is central to energy conversion and storage, yet its theoretical and computational modeling remain active research areas. This review elucidates key concepts and theories of ET kinetics,…

The influence of excited-state absorption (ESA) and two-exciton processes on a coherent population transfer with intense ultrashort chirped pulses in molecular systems in solution has been studied. An unified treatment of adiabatic rapid…

We examine the adiabatic preparation of spatially-ordered Rydberg excitations of atoms in finite one-dimensional lattices by frequency-chirped laser pulses, as realized in a number of recent experiments simulating quantum Ising model. Our…

We study how the electron-electron interactions influence the charge distributions in the metallic state of quasicrystals. As a simple theoretical model, we introduce an extended Hubbard model on the Penrose lattice, and numerically solve…

The applicability of the Hartree-Fock and random phase approximations to models of strongly correlated electrons is discussed. The 2D Hubbard model is analyzed. An antiferromagnetic phase (at half filling) and Fermi liquid behavior (at low…

The two-dimensional Terry-Horton equation is shown to exhibit the Dimits shift when suitably modified to capture both the nonlinear enhancement of zonal/drift-wave interactions and the existence of residual Rosenbluth-Hinton states. This…

We examine, using mixed classical-quantum electron-ion dynamics, electron transfer in a donor-acceptor-like molecular junction system based on polyacetylene. We identify two qualitatively-different transfer regimes: hopping and tunnelling.…

We show that transfer of matter-wave solitons and half-vortex solitons in a spin-orbit coupled Bose-Einstein condensate between two (or more) arbitrarily chosen sites of an optical lattice can be implemented using the adiabatic passage. The…

We describe a model of electron transfer reactions affected by local binding to the donor or acceptor sites of a particle in equilibrium with the solution. The statistics of fluctuations of the donor-acceptor energy gap caused by…

Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…

In this manuscript, recent theoretical investigations by the authors in the area of oxide multilayers are briefly reviewed. The calculations were carried out using model Hamiltonians and a variety of non-perturbative techniques. Moreover,…

Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…

We study the relativistic electron-positron field at positive temperature in the Hartree-Fock-approximation. We consider both the case with and without exchange term, and investigate the existence and properties of minimizers. Our approach…

We study a two-dimensional Hubbard-Holstein model with phonons treated in the adiabatic limit. A Hartree-Fock decomposition is employed for the Hubbard term. A range of electronic densities are discussed with special emphasis on the…

The Hartree-Fock based diagonalization is a computational method for the investigation of the low-energy properties of correlated electrons in disordered solids. The method is related to the quantum-chemical configuration interaction…