MTRAC - A computer program for analysis of circuits including magnetic cores. Volume 2 - Input data and program listing

Input data cards program listing for MTRA

Multiple State Representation Scheme for Organic Bulk Heterojunction Solar Cells: A Novel Analysis Perspective

The physics of organic bulk heterojunction solar cells is studied within a six state model, which is used to analyze the factors that affect current-voltage characteristics, power-voltage properties and efficiency, and their dependence on nonradiative losses, reorganization of the nuclear environment, and environmental polarization. Both environmental reorganization and polarity is explicitly taken into account by incorporating Marcus heterogeneous and homogeneous electron transfer rates. The environmental polarity is found to have a nonnegligible influence both on the stationary current and on the overall solar cell performance. For our organic bulk heterojunction solar cell operating under steady-state open circuit condition, we also find that the open circuit voltage logarithmically decreases with increasing nonradiative electron-hole recombination processes.Comment: 6 pages, 4 figure

Optical properties of current carrying molecular wires

We consider several fundamental optical phenomena involving single molecules in biased metal-molecule-metal junctions. The molecule is represented by its highest occupied and lowest unoccupied molecular orbitals, and the analysis involves the simultaneous consideration of three coupled fluxes: the electronic current through the molecule, energy flow between the molecule and electron-hole excitations in the leads and the incident and/or emitted photon flux. Using a unified theoretical approach based on the non-equilibrium Green function method we derive expressions for the absorption lineshape (not an observable but a ueful reference for considering yields of other optical processes) and for the current induced molecular emission in such junctions. We also consider conditions under which resonance radiation can induce electronic current in an unbiased junction. We find that current driven molecular emission and resonant light induced electronic currents in single molecule junctions can be of observable magnitude under appropriate realizable conditions. In particular, light induced current should be observed in junctions involving molecular bridges that are characterized by strong charge transfer optical transitions. For observing current induced molecular emission we find that in addition to the familiar need to control the damping of molecular excitations into the metal substrate the phenomenon is also sensitive to the way in which the potential bias si distributed on the junction.Comment: 56 pages, 8 figures; submitted to JC

Exact analytical evaluation of time dependent transmission coefficient from the method of reactive flux for an inverted parabolic barrier

In this paper we derive a general expression for the transmission coefficient using the method of reactive flux for a particle coupled to a harmonic bath surmounting a one dimensional inverted parabolic barrier. Unlike Kohen and Tannor [J. Chem. Phys. 103, 6013 (1995)] we use a normal mode analysis where the unstable and the other modes have a complete physical meaning. Importantly our approach results a very general expression for the time dependent transmission coefficient not restricted to overdamped limit. Once the spectral density for the problem is know one can use our formula to evaluate the time dependent transmission coefficient. We have done the calculations with time dependent friction used by Xie [Phys. Rev. Lett 93, 180603 (2004)] and also the one used by Kohen and Tannor [J. Chem. Phys. 103, 6013 (1995)]. Like the formula of Kohen and Tannor our formula also reproduces the results of transition state theory as well as the Kramers theory in the limits t->0 and t->infinity respectively

The projection of a nonlocal mechanical system onto the irreversible generalized Langevin equation, II: Numerical simulations

The irreversible generalized Langevin equation (iGLE) contains a nonstationary friction kernel that in certain limits reduces to the GLE with space-dependent friction. For more general forms of the friction kernel, the iGLE was previously shown to be the projection of a mechanical system with a time-dependent Hamiltonian. [R. Hernandez, J. Chem. Phys. 110, 7701 (1999)] In the present work, the corresponding open Hamiltonian system is further explored. Numerical simulations of this mechanical system illustrate that the time dependence of the observed total energy and the correlations of the solvent force are in precise agreement with the projected iGLE.Comment: 8 pages, 9 figures, submitted to J. Chem. Phy

Toward quantum simulations of biological information flow

Recent advances in the spectroscopy of biomolecules have highlighted the possibility of quantum coherence playing an active role in biological energy transport. The revelation that quantum coherence can survive in the hot and wet environment of biology has generated a lively debate across both the physics and biology communities. In particular, it remains unclear to what extent non-trivial quantum effects are utilised in biology and what advantage, if any, they afford. We propose an analogue quantum simulator, based on currently available techniques in ultra-cold atom physics, to study a model of energy and electron transport based on the Holstein Hamiltonian By simulating the salient aspects of a biological system in a tunable laboratory setup, we hope to gain insight into the validity of several theoretical models of biological quantum transport in a variety of relevant parameter regimes.Comment: 8 Pages, 2 Figures, Non-technical contributing article for the Interface Focus Theme Issue `Computability and the Turning centenary'. Interface Focus http://rsfs.royalsocietypublishing.org/content/early/2012/03/22/rsfs.2011.0109.shor

MTRAC - A computer program for analysis of circuits including magnetic cores. Volume 1 - Computation, program, and application Final report

Method of computation, organization, and applications of Modified transient analysis by compute

Conductance of a molecular junction mediated by unconventional metal-induced gap states

The conductance of a molecular junction is commonly determined by either charge-transfer-doping, where alignment of the Fermi energy to the molecular levels is achieved, or tunnelling through the tails of molecular resonances within the highest-occupied and lowest-unoccupied molecular-orbital gap. Here, we present an alternative mechanism where electron transport is dominated by electrode surface states. They give rise to metallization of the molecular bridge and additional, pronounced conductance resonances allowing for substantial tailoring of its electronic properties via, e.g. a gate voltage. This is demonstrated in a field-effect geometry of a fullerene-bridge between two metallic carbon nanotubes.Comment: 7 pages, 5 figures included; to be published in Europhys. Let

Molecular transport junctions: Current from electronic excitations in the leads

Using a model comprising a 2-level bridge connecting free electron reservoirs we show that coupling of a molecular bridge to electron-hole excitations in the leads can markedly effect the source-drain current through a molecular junction.In some cases, e.g. molecules that exhibit strong charge transfer transitions, the contribution from electron-hole excitations can exceed the Landauer elastic current and dominate the observed conduction.Comment: 4 pages, 2 figures, submitted to PR