相关论文: Open quantum system parameters from molecular dyna…

In the present paper we address the problem of the energy downconversion of the light absorbed by a protein into its internal vibrational modes. We consider the case in which the light receptors are fluorophores either naturally…

By means of vibrational spectroscopy and density functional theory (DFT), we investigate CO adsorption on phosphorene-based systems. We find stable CO adsorption at room temperature on both phosphorene and bulk black phosphorus. The…

Molecular dynamics is a powerful tool for studying the thermodynamics and kinetics of complex molecular events. However, these simulations can rarely sample the required time scales in practice. Transition path sampling overcomes this…

We investigate the electro-optic properties of black phosphorus (BP) thin films for optical modulation in the mid-infrared frequencies. Our calculation indicates that an applied out-of-plane electric field may lead to red-, blue-, or…

We develop a Green's function approach for the nonequilibrium dynamics of multi-level quantum dots coupled to multiple fermionic reservoirs in the presence of a bosonic environment. Our theory is simpler than the Keldysh approach and goes…

In the current AFM experiments the distribution of unfolding times, P(t), is measured by applying a constant stretching force f_s from which the apparent unfolding rate is obtained. To describe the complexity of the underlying energy…

Efficient bacterial chromosome segregation typically requires the coordinated action of a three-components, fueled by adenosine triphosphate machinery called the partition complex. We present a phenomenological model accounting for the…

Plane-wave pseudopotential methods and density functional perturbation theory are used to calculate the phonon density of states and thermodynamic functions of h-P4O10. The calculated vibrational spectrum is in good agreement with the…

We present a theoretical approach to optical spectroscopy of open nonequilibrium systems, which generalizes traditional nonlinear optical spectroscopy tools by imposing charge and energy conservation at all levels of approximation. Both…

We develop a local study of the Green's function and energy density for mesons fluctuating around the sine-Gordon kink background.

Many inorganic pigments contain heavy metals hazardous to health and environment. Much attention has been devoted to the quest for non-toxic alternatives based on rare-earth elements. The computation of colors from first principles is a…

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…

A partial differential eigenvalue equation for the density displacement fields associated with electronic excitations is derived in the framework of density functional theory. Our quantum fluid-dynamical approach is based on a variational…

As global demand for food and clean energy intensifies, agrivoltaic systems have emerged as a vital solution for land-use optimization. However, current designs overwhelmingly treat incident light as a classical photon flux, overlooking the…

The molecular photo cell, i.e., a single molecule donor-acceptor complex, beside being technologically important, is a paradigmatic example of a many-body system operating in strong non-equilibrium. The quantum transport and the…

Quantum networks using photonic channels require control of the interactions between the photons, carrying the information, and the elements comprising the nodes. In this work we theoretically analyse the spectral properties of an optical…

The hydration or binding free energy of a drug-like molecule is a key data for early stage drug discovery. Hundreds of thousands of evaluations are needed, which rules out the exhaustive use of atomistic simulations and free energy methods.…

We present a method for the calculation of photoemission spectra in terms of reduced density matrices. We start from the spectral representation of the one-body Green's function G, whose imaginary part is related to photoemission spectra,…

Properties of the free energy landscape in phase space of a dense hard sphere system characterized by a discretized free energy functional of the Ramakrishnan-Yussouff form are investigated numerically. A considerable number of glassy local…

We study optical spectra of finite electronic quantum systems at frequencies smaller than the plasma frequency using a quasi-classical approach. This approach includes collective effects and enables us to analyze how the nature of the…