Related papers: Structure-Dynamics Relation in Physically-Plausibl…
We investigate the structural organization of the point-to-point electric, diffusive or hydraulic transport in complex scale-free networks. The random choice of two nodes, a source and a drain, to which a potential difference is applied,…
The role of quantum coherence and the environment in the dynamics of excitation energy transfer is not fully understood. In this work, we introduce the concept of dynamical contributions of various physical processes to the energy transfer…
Computationally tractable and reliable, albeit approximate, methods for studying exciton transport in molecular aggregates immersed in structured bosonic environments have been actively developed. Going beyond the lowest-order (Born)…
Photosynthesis is a highly efficient process, nearly 100 percent of the red photons falling on the surface of leaves reach the reaction center and get transformed into energy. Most theoretical studies on photosynthetic complexes focus…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
Transport equations for autonomous driven Fermionic quantum systems are derived with the help of statistical assumptions and of the Markov approximation. The statistical assumptions hold if the system consists of subsystems within which…
We review some aspects of the realistic implementation of the dynamical mean-field method. We extend the techniques introduced in Ref.[A. Georges, G. Kotliar, W. Krauth, and M.J. Rozenberg, Rev. Mod. Phys. 68, 13 (1996)] to include the…
In this work we study the energy transport in a one-dimensional system composed of two dissimilar Frenkel-Kontorova lattices connected by a time-modulated coupling and in contact with two heat reservoirs operating at different temperature…
Recent experiments have shown that highly efficient energy transfer can take place in organic nanocrystals at extremely low acceptor densities. This striking phenomenon has been ascribed to the formation of exciton polaritons thanks to the…
The problem of importance of strong correlations for the electronic structure, transport and magnetic properties of half--metallic ferromagnetic CrO_2 is addressed by performing density functional electronic structure calculations in the…
We show here that the Hamiltonian for an electronic system may be written exactly in terms of fluctuation operators that transition constituent fragments between internally correlated states, accounting rigorously for inter-fragment…
The chain mapping of structured environments is a most powerful tool for the simulation of open quantum system dynamics. Once the environmental bosonic or fermionic degrees of freedom are unitarily rearranged into a one dimensional…
Several recent studies of energy transfer in photosynthetic light harvesting complexes have revealed a subtle interplay between coherent and decoherent dynamic contributions to the overall transfer efficiency in these open quantum systems.…
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
We present a hybrid method based on a combination of quantum/classical molecular dynamics (MD) simulations and a mod el Hamiltonian approach to describe charge transport through bio-molecular wires with variable lengths in presence o f a…
Cryo-electron microscopy can now routinely deliver atomic resolution structures for a variety of biological systems. The relevance and value of these structures is directly related to their ability to help rationalize experimental…
The structure of Fenna-Matthews-Olson (FMO) light-harvesting complex has long been recognized as containing seven bacteriochlorophyll (BChl) molecules. Recently, an additional BChl molecule was discovered in the crystal structure of the FMO…
The theoretical design of donor chromophores based on triphenylamine and 2-(1,1-dicyanomethylene)rhodanine (\textbf{DCRD-DCRD-2}) is proposed through structural adaptation with several molecular bridges derived from thiophene that can be…
A remarkable amount of theoretical research has been carried out to elucidate the physical origins of the recently observed long-lived quantum coherence in the electronic energy transfer process in biological photosynthetic systems.…