相关论文: Modelling Electron Transfers Using Quasidiabatic H…
In this letter we propose a model which explains ultrafast and efficient photoisomerization reactions as driven by transitions between quasistationary states of one dimensional (1D) double well potential of an excited electronic state. This…
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…
In the pioneering work by R. A. Marcus, the solvation effect on electron transfer (ET) processes was investigated, giving rise to the celebrated nonadiabatic ET rate formula. In this work, on the basis of the thermodynamic solvation…
Methods based on propagation of the one-body reduced density-matrix hold much promise for the simulation of correlated many-electron dynamics far from equilibrium, but difficulties with finding good approximations for the interaction term…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
We analyzed the Hartree-Fock approximation for an electron system. The interaction between particles is modeled by a non-Coulombian potential. We analyzed both the three-dimensional and two-dimensional systems. We obtained accurate…
I discuss the properties of electron states in amorphous Si based on large scale calculations with realistic several thousand atom models. A relatively simple model for the localized to extended (Anderson) transition is reviewed. Then, the…
Molecular systems containing donor-bridge-acceptor sites or molecular antennas constitute promising candidates for organic photovoltaic device implementation. Photo-induced electron transfer in multi-chromophore molecular systems is defined…
We study electron-electron interaction effects in the thermodynamic properties of quantum-dot systems. We obtain the direct and exchange contributions to the specific heat C_v in the self-consistent Hartree-Fock approximation at finite…
The mathematical modeling and numerical simulation of semiconductor-electrolyte systems play important roles in the design of high-performance semiconductor-liquid junction solar cells. In this work, we propose a macroscopic mathematical…
Precise solutions of the Hartree-Fock equations for the ground state of the hydrogen molecule are obtained for a wide range of internuclear distances R by means of a two-dimensional fully numerical mesh computational method. The spatial…
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the…
Electromagnetic and weak transitions tell us a great deal about the structure of atomic nuclei. Yet modeling transitions can be difficult: it is often easier to compute the ground state, if only as an approximation, than excited states. One…
Ultrafast multistage electron transfer (ET) in molecular systems with multiple redox centers is fundamental to photochemical energy conversion, including processes in natural photosynthesis, molecular optoelectronics, and organic…
We show that opacity of a clean multilayer graphene flake depends on the helicity of the circular polarized electromagnetic radiation. The effect can be understood in terms of the pseudospin selection rules for the interband optical…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
We report on numerical studies into the interplay of disorder and electron-electron interactions within the integer quantum Hall regime, where the presence of a strong magnetic field and two-dimensional confinement of the electronic system…
Based on the super-fermion representation of quantum kinetic equations we develop nonequilibrium, post-Hartree-Fock many-body perturbation theory for the current through a region of interacting electrons. We apply the theory to out of…
The electron transfer in different solvents is investigated for systems consisting of donor, bridge and acceptor. It is assumed that vibrational relaxation is much faster than the electron transfer. Electron transfer rates and final…
Multinucleon transfer processes in heavy-ion reactions at energies slightly above the Coulomb barrier are investigated in a fully microscopic framework of the time-dependent Hartree-Fock (TDHF) theory. Transfer probabilities are calculated…