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This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
Electronic coherences can be leveraged to control molecular dynamics, but such control is limited by ultrafast decoherence driven by coupling between electronic excitations and molecular vibrations. With the goal of understanding and…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
We study spectral and transport properties of one-dimensional tight-binding $\mathcal{PT}$-symmetric chains with alternating couplings. Based on the transfer matrix method, we have analytically developed the expressions for the transmission…
A new statistical model for the combined effects of decoherence, energy redistribution and dissipation on electron transport in large quantum systems is introduced. The essential idea is to consider the electron phase information to be lost…
We study coherence of electron transport through interacting quantum dots and discuss the relation of the coherent part to the flux-sensitive conductance for three different types of Aharonov-Bohm interferometers. Contributions to transport…
Temperature dependent transport of disordered electronic systems is examined in the presence of strong correlations. In contrast to what is assumed in Fermi liquid approaches, finite temperature behavior in this regime proves largely…
Electronic decoherence processes in molecules and materials are usually thought and modeled via schemes for the system-bath evolution in which the bath is treated either implicitly or approximately. Here we present computations of the…
There is recently a surge of interest to cut down the time it takes to change the state of a quantum system adiabatically. We study for the time-dependent harmonic oscillator the transient energy excitation in speed-up processes designed to…
The electric conductivity and direct photons emission rate are considered in the holographic theory with two types of anisotropy. The electric conductivity is derived in two different ways, and their equivalence for the twice anisotropic…
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…
We show both theoretically and experimentally that a pair of inductively coupled active LRC circuits (dimer), one with amplification and another with an equivalent amount of attenuation, display all the features which characterize a wide…
Heat, work and entropy production: the statistical distribution of such quantities are constrained by the fluctuation theorems (FT), which reveal crucial properties about the nature of non-equilibrium dynamics. In this paper we report…
We consider a molecular aggregate consisting of $N$ identical monomers. Each monomer comprises two electronic levels and a single harmonic mode. The monomers interact with each other via dipole-dipole forces. The monomer vibrational modes…
Light-harvesting via the transport and trapping of optically-induced electronic excitations is of fundamental interest to the design of new energy efficient quantum technologies. Using a paradigmatic quantum optical model, we study the…
We investigate the connection between the transport properties and the thermodynamics of electronic systems with a tendency to form broken-symmetry mesophases evocative of the physics of liquid crystals. Through a hydrodynamic approach to…
Recent ultrafast optical experiments show that excitons in large biological light-harvesting complexes are coupled to molecular vibration modes. These high-frequency vibrations will not only affect the optical response, but also drive the…
The excited state electronic structure of $\pi$ conjugated phenylene-acetylene oligomers is calculated using time-dependent density functional theory (TD-DFT) approaches. The theoretical fluorescence spectra are analyzed in terms of…
We study numerically an electronic transport in strongly anisotropic weakly disorderd two-dimensional systems. We find that the conductance distribution is gaussian but the conductance fluctuations increase when anisotropy becomes stronger.…
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…