Related papers: Effective quantum reorganization energy for electr…
We study the energy transfer properties of three dimensional homogeneous and isotropic turbulence where the non-linear transfer is altered in a way that helicity is made sign-definite, say positive. In this framework, known as homochiral…
Trans-membrane gradients and fluxes of cations (H+, Na+, K+, etc.) were deemed to be the rationale of electrical activities of aerobic cells/organelles, as per classical perceptions. Murburn concept (an umbrella of theorization based in…
Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the…
We study the perturbative response of a complex quantum system on time changes of an external parameter $X$. The driven dynamics is treated in adiabatic basis of the system's Hamiltonian $\hat{H}[X]$. Within a random matrix approach we…
The electron transfer kinetics of mixed-valence systems is studied via solving the eigen-structure of the two-state non-adiabatic diffusion operator for a wide range of electronic coupling constants and energy bias constants. The calculated…
For more than 50 years, an elegant energy gap (EG) law developed by Englman and Jortner [Mol. Phys. {\bf 18}, 145 (1970)] has served as a key theory to understand and model nearly exponential dependence of nonradiative transition rates on…
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…
Understanding heat transfer between a quantum system and its environment is of undisputed importance if reliable quantum devices are to be constructed. Here, we investigate the heat transfer between system and bath in non-Markovian open…
An improved real-time quantum Monte Carlo procedure is presented and applied to describe the electronic transfer dynamics along molecular chains. The model consists of discrete electronic sites coupled to a thermal environment which is…
Major efforts in recent years have been directed towards understanding molecular transport in polymeric membranes, in particular reverse osmosis and nanofiltration membranes. Transition-state theory is an increasingly common approach to…
The wave-like nature of electrons leads to the existence of upper bounds on the thermoelectric response of nanostructured devices [R. S. Whitney, Phys. Rev. Lett. 112, 130601 (2014); Phys. Rev. B 91, 115425 (2015)]. This fundamental result,…
Due to the coupling of a quantum system to its environment energy can be transfered between the two subsystems in both directions. In the present study we consider this process in a general framework for interactions with different…
A generalized formalism of the so-called non-adiabatic quantum molecular dynamics is presented, which applies for atomic many-body systems in external laser fields. The theory treats the nuclear dynamics and electronic transitions…
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
We consider an implementation of the adiabatic spin dynamics approach in a tight-binding description of the electronic structure. The adiabatic approximation for spin-degrees of freedom assumes that the faster electronic degrees of freedom…
We study a simple quantum mechanical symmetric donor-acceptor model for electron transfer (ET) with coupling to internal deformations. The model contains several basic properties found in biological ET in enzymes and photosynthetic centers;…
Magnetic effects on free electron systems have been studied extensively in the context of spin-to-orbital angular momentum conversion. Using a quantum field theory framework, we derive a similar relationship in the non-relativistic limit…
We extend the Exchange Fluctuation Theorem for energy exchange between thermal quantum systems beyond the assumption of molecular chaos, and describe the non-equilibrium exchange dynamics of correlated quantum states. The relation…
We treat quantum back-reaction in time dependent processes for quantum field theory in various simplified models. The first example is a harmonic oscillator whose frequency depends on a second quantum variable $x$. Beginning with a…
We derive an explict bias dependent expression for electron transfer reaction rate from a solvated redox to a electrode through a bridged molecule of arbitrary length. The interaction of the solvated redox with the solvent is modelled as a…