相关论文: Bootstrap kernel for organic low dimensional syste…
We show how vibronic spectra in molecular systems can be simulated in an efficient and accurate way using first principles approaches without relying on the explicit use of multiple Born-Oppenheimer potential energy surfaces. We demonstrate…
Condensed-phase spectral line shapes encode the strength and timescale of interactions between molecules and their environments, yet these ideas are often difficult to introduce at the undergraduate level due to their reliance on formal…
A new parameter-free approximation for the exchange-correlation kernel $f_{\rm xc}$ of time-dependent density functional theory is proposed. This kernel is expressed as an algorithm in which the exact Dyson equation for the response as well…
Lattice thermal conductivities (LTC) for a subset of polymer crystals from the Polymer Genome Library were investigated to explore high LTC polymer systems. We employed a first-principles approach to evaluating phonon lifetimes within the…
This is the 6th paper in the series developing the formalism to manage the effective scattering theory of strong interactions. Relying on the theoretical scheme suggested in our previous publications we concentrate here on the practical…
We report detailed temperature dependent photoluminescence (PL) spectra of pentacene (PEN), perfluoropentacene (PFP), and PEN:PFP mixed thin films grown on SiO2. PEN and PFP are particularly suitable for this study, since they are…
The electronic structure of pentacene decorated with dipole groups (d-pentacene) and adsorbed onto a graphene substrate has been studied within the density functional theory. Three reference configurations have been considered, namely the…
Ordered graphene has been extensively studied. In this paper we undertake a first density functional study of it topologically disordered analogues of graphene, in the form of a random network, consisting predominantly of hexagonal rings,…
The structural and electronic properties of a single pentacene molecule and a pentacene molecular crystal, an organic semiconductor, are examined by a first-principles method based on the generalized gradient approximation of density…
We present a systematic theoretical study of the five smallest oligoacenes (naphthalene, anthracene, tetracene, pentacene, and hexacene) in their anionic,neutral, cationic, and dicationic charge states. We used density functional theory…
Here were report a study of picene nano-cristalline thin films doped with pentacene molecules. The thin films were grown by supersonic molecular beam deposition with a doping concentration that ranges between less than one molecules of…
The electronic structure of the poly-pyridine conjugated polymer has been investigated by resonant and nonresonant inelastic X-ray scattering and X-ray absorption spectroscopies using synchrotron radiation. The measurements were made for…
In the field of molecular electronics thin films of molecules adsorbed on insulating surfaces are used as the functional building blocks of electronic devices. A control of the structural and electronic properties of the thin films is…
This work introduces the causal bootstrap, a framework for bounding smeared spectral observables from finite non-perturbative Euclidean data. The method optimizes over the convex set of positive spectral densities compatible with the data…
Time-dependent measurements of both power conversion efficiency and ultraviolet-visible absorption spectroscopy have been observed for solar cell blends containing the polymer poly(3-hexylthiophene-2,5-diyl) (P3HT) with two different…
In time-dependent density-functional theory, a family of exchange-correlation kernels, known as long-range-corrected (LRC) kernels, have shown promise in the calculation of excitonic effects in solids. We perform a systematic assessment of…
Organic semiconductor crystals stand out as an efficient, cheap and diverse platform for realising optoelectronic applications. The optical response of these crystals is governed by a rich tapestry of exciton physics. So far, little is…
It is demonstrated that the bootstrap kernel [\onlinecite{sharma11}] for finite values of ${\bf q}$ crucially depends upon the matrix character of the kernel and gives results of the same good quality as in the ${\bf q} \rightarrow 0$…
Electron-phonon coupling plays a central role in the transport properties and photophysics of organic crystals. Successful models describing charge- and energy-transport in these systems routinely include these effects. Most models for…
Recent synthetic studies on the organic molecules tetracene and pentacene have found certain dimers and oligomers to exhibit an intense absorption in the visible region of the spectrum which is not present in the monomer or many…