相关论文: Quantum Charge Transport and Conformational Dynami…
Molecular aggregates can under certain conditions transport electronic excitation energy over large distances due to dipole-dipole interactions. Here, we explore to what extent thermal motion of entire monomers can guide or enhance this…
Charge transport through a short DNA oligomer (Dickerson dodecamer) in presence of structural fluctuations is investigated using a hybrid computational methodology based on a combination of quantum mechanical electronic structure…
We study quantum enhancement of transport in open systems in the presence of disorder and dephasing. Quantum coherence effects may significantly enhance transport in open systems even in the deep classical regime (where the decoherence rate…
We explore the quantum dynamics of heteronuclear atomic collisions in waveguides and demonstrate the existence of a novel mechanism for the resonant formation of polar molecules. The molecular formation probabilities can be tuned by…
We examine the impact of the intrinsic molecular reorganization energy on switching in two-state quantum-dot cellular automata (QCA) cells. Switching a bit involves an electron transferring between charge centers within the molecule. This…
We study the effects of quantum fluctuations on the transport properties of multiband superconductors near a pair-breaking quantum critical point. For this purpose, we consider a minimal model of the quantum phase transition in a system…
A particular quantum phase transition (QPT) is studied at excited energies of light nuclei within the Semimicroscopic Algebraic Cluster Model (SACM), using a combination of catastrophe theory and a direct minimization of the potential. A…
We solve a very general two-channel fermion-boson model describing charge transport within some background medium by means of a refined pseudo-site density matrix renormalization group (DMRG) technique. Performing a careful finite-size…
We describe how to simulate charge diffusion in organic semiconductors using a recently introduced mixed quantum-classical method, the mapping approach to surface hopping (MASH). In contrast to standard fewest-switches surface hopping, this…
Mean-field molecular dynamics based on path integrals is used to approximate canonical quantum observables for particle systems consisting of nuclei and electrons. A computational bottleneck is the sampling from the Gibbs density of the…
We present an interpolative method for describing coherent transport through an interacting quantum dot. The idea of the method is to construct an approximate electron self-energy which becomes exact both in the limits of weak and strong…
A large number of multifaceted quantum transport processes in molecular systems and physical nanosystems can be treated in terms of quantum relaxation processes which couple to one or several fluctuating environments. A thermal equilibrium…
The transport approach is a useful tool to study dynamics of non-equilibrium systems. For heavy-ion collisions at intermediate energies, where both the smooth nucleon potential and the hard-core nucleon-nucleon collision are important, the…
In the study of quantum transport, much has been known for dynamics near thermal equilibrium. However, quantum transport far away from equilibrium is much less well understood--the linear response approximation does not hold for physics…
Most of the investigations to date on tight-binding, quantum percolation models focused on the quantum percolation threshold, i.e., the analogue to the Anderson transition. It appears to occur if roughly 30% of the hopping terms are…
A quantum kinetic formalism is developed to study the dynamical interplay of quantum and statistical-kinetic properties of non-equilibrium multi-parton systems produced in high-energy QCD processes. The approach provides the means to follow…
We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is motivated by the intuitive and practical nature of the driven Liouville von-Neumann…
We investigate the transport properties of open quantum chaotic systems in the semiclassical limit. We show how the transmission spectrum, the conductance fluctuations, and their correlations are influenced by the underlying chaotic…
We present a new formulation for the emergence of classical dynamics in a quantum world by considering a path integral approach that also incorporates continuous measurements. Our program is conceptually different from the decoherence…
Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge…