相关论文: Open quantum system parameters from molecular dyna…
The Wigner-Weisskopf-type model developed in [R. Alicki and F. Giraldi, J. Phys. B {\bf 44}, 154020 (2011)] is applied to the biological process of energy transfer from a large peripheral light harvesting antenna to the reaction center.…
Spectroscopic and optical properties of nanosystems and point defects are discussed within the framework of Green's function methods. We use an approach based on evaluating the self-energy in the so-called GW approximation and solving the…
The dynamics of pigment-pigment and pigment-protein interactions in light-harvesting complexes is studied with a novel approach which combines molecular dynamics (MD) simulations with quantum chemistry (QC) calculations. The MD simulations…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
Methods for reconstructing the spectral density of a vibrational environment from experimental data can yield key insights into the impact of the environment on molecular function. Although such experimental methods exist, they generally…
It is shown that the conventional many-body techniques to calculate the Green's functions can be applied to the wide, compressible edge of a quantum Hall bar. The only ansatz we need is the existence of stable density modes that yields a…
The theoretical description of materials' properties driven out of equilibrium has important consequences in various fields such as semiconductor spintronics, nonlinear optics, continuous and discrete quantum information science and…
Understanding design principles of biomolecular recognition is a key question of molecular biology. Yet the enormous complexity and diversity of biological molecules hamper the efforts to gain a predictive ability for the free energy of…
We present a mixed basis-set approach to obtain optical absorption spectra within a generalized Kohn-Sham time-dependent density functional theory framework. All occupied valence molecular orbitals (MOs) are expanded in a plane-wave (PW)…
Understanding frictional phenomena is a fascinating fundamental problem with huge potential impact on energy saving. Such an understanding requires monitoring what happens at the sliding buried interface, which is almost inaccessible by…
Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise…
We study the interaction of the relaxation processes with the density fluctuations by molecular dynamics simulation of a flexible molecule model for o-terphenyl (oTP) in the liquid and supercooled phases. We find evidence, besides the…
Following the calculation of optimal energy transfer in thermal environment in our first paper (Wu et al., New J. Phys., 2010, 12, 105012), full quantum dynamics and leading-order `classical' hopping kinetics are compared in the seven-site…
Microscopic biological systems operate far from equilibrium, are subject to strong fluctuations, and are composed of many coupled components with interactions varying in nature and strength. Researchers are actively investigating the…
We derive ab initio optical potentials from self-consistent Green's function (SCGF) theory and compute the elastic scattering of neutrons off oxygen and calcium isotopes. The comparison with scattering data is satisfactory at low scattering…
To systematically describe evaporation spectra for light and heavy compound nuclei over a large range of excitation energies, it was necessary to consider three ingredients in the statistical model. Firstly, transmission coefficients or…
We combine the coherent modified Redfield theory (CMRT) with the equation of motion-phase matching approach (PMA) to calculate two-dimensional photon echo spectra for photoactive molecular complexes with an intermediate strength of the…
Large scale simulations of light-matter interaction in natural photosynthetic antenna complexes containing more than one hundred thousands chlorophyll molecules, comparable with natural size, have been performed. Photosynthetic antenna…
We investigate the electronic dynamics of model organic photovoltaic (OPV) system consisting of polyphenylene vinylene (PPV) oligomers and [6,6]-phenyl C61-butyric acid methylester (PCBM) blend using a mixed molecular mechanics/quantum…
The main problem in theoretical analysis of structures with strong confinement is the fact that standard mathematical tools: differential equations and Fourier's transformations are no longer applicable. In this paper we have demonstrated…