Related papers: Length Dependence of Ionization Potentials of Tran…
We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The…
We present semiempirical tight binding calculations on thienylenevinylene oligomers up to the hexadecamer stage (n=16) and ab initio calculations based on the local density approximation up to n=8. The results correctly describe the…
When atoms or molecules are exposed to strong short-pulse infrared radiation, ionization as well as "frustrated tunneling ionization" (FTI) can occur, in which a portion of the almost ionized electrons recombine into the initial ground or…
We study the electronic properties of a linear trans-polyacetylene (tPA) molecule capacitively coupled to an external gate voltage $V_g$ of width $d$. We describe this system using the Takayama-Lin-Liu-Maki (TLM) model in the continuum, and…
The excited state electronic structure of $\pi$ conjugated phenylene-acetylene oligomers is calculated using time-dependent density functional theory (TD-DFT) approaches. The theoretical fluorescence spectra are analyzed in terms of…
Phenyl-disubstituted polyacetylene (PDPA) is an organic semiconductor which has been studied during the last years for its efficient photo-luminescence. In contrast, the molecular geometry, providing the basis for the electronic and optical…
Studies of the thermodynamics of complex coacervation of pairs of symmetric, strongly ionizable, oppositely charged polyelectrolyte chains are abundant. To generalize such understanding to asymmetric chain lengths and variable ionizability…
$G_0W_0$ calculations for predicting vertical ionization potentials (IPs) and electron affinities of molecules and clusters are known to show a significant dependence on the density functional theory (DFT) starting point. A number of…
The advent of x-ray free-electron lasers (XFELs), which provide intense ultrashort x-ray pulses, has brought a new way of creating and analyzing hot and warm dense plasmas in the laboratory. Because of the ultrashort pulse duration, the…
Using many-body perturbation theory within the $G_0W_0$ approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of three gas-phase molecules -- benzene, thiophene, and (1,4)…
The in-plane photoelectric (IPPE) effect is a recently discovered [Sci. Adv. \textbf{8}, eabi8398 (2022)] quantum phenomenon which enables efficient detection of terahertz (THz) radiation in semiconductor structures with a two-dimensional…
This paper concerns the theory of non-recollisional ionization or detachment of atoms or ions by intense few-cycle pulses. It is shown that in certain conditions of pulse duration, peak intensity and carrier-envelope phase, the ionization…
The interface between semiconductors and ion-conducting electrolytes is characterised by charge distributions and potential drops that vary substantially with the evolution of surface states. These surface states at the very interface to…
We investigate the topological plasmon polaritons (TPPs) in one-dimensional dimerized doped silicon nanoparticle chains, as an analogy of the topological edge states in the Su-Schrieffer-Heeger (SSH) model. The photonic band structures are…
In the strong field molecular tunneling ionization theory of Tong et al. [Phys. Rev. A 66, 033402 (2002)], the ionization rate depends on the asymptotic wavefunction of the molecular orbital from which the electron is removed. The orbital…
Random polyampholytes (PAs) contain positively and negatively charged monomers that are distributed randomly along the polymer chain. The interaction between charges is assumed to be given by the Debye-Huckel potential. We show that the…
A grand challenge in designing polymeric materials is to tune their properties by macromolecular engineering. In this context, one of the drawbacks that often limits broader applications under high temperature conditions is their poor…
There is currently a great need for solid state lasers that emit in the infrared, as this is the operating wavelength regime for applications in telecommunications. Existing $\pi$--conjugated polymers all emit in the visible or ultraviolet,…
It is shown that the dielectric properties of interaction site models of polar fluids can be investigated in computer experiment using not only the charge fluctuations but also correlations corresponding to a current of moving charges. This…
For warm or hot and dense plasma, ionization potential depression plays a crucial role in determining the ionization balance and understanding the resulting microscopic plasma properties. However, the applicability of the widely used IPD…