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The Pariser-Parr-Pople Hamiltonian is used to calculate and identify the nature of the low-lying vertical transition energies of polydiacetylene. The model is solved using the density matrix renormalisation group method for a fixed…
Quasiclassical dynamics of trapped ions is characterized by applying the time dependent variational principle (TDVP) on coherent state orbits, in case of quadrupole and octupole combined (Paul and Penning) and radiofrequency (RF) traps. A…
Computational modeling of high entropy alloys (HEA) is challenging given the scalability issues of Density functional theory (DFT) and the non-availability of Interatomic potentials (IP) for molecular dynamics simulations (MD). This work…
Growth and roughness of the interface of deposited polymer chains driven by a field onto an impenetrable adsorbing surface are studied by computer simulations in (2+1) dimensions. The evolution of the interface width W shows a crossover…
We introduce a force following active learning algorithm that integrates density functional theory DFT with the Gaussian Approximation Potential GAP framework to develop a robust interatomic potential IP for a dislocation in a topological…
We study the time evolution of a three dimensional quantum particle under the action of a time-dependent point interaction fixed at the origin. We assume that the ``strength'' of the interaction (\alpha(t)) is a periodic function with an…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
In addition to electronic polarization or charge redistribution, the shape of neutral conjugated molecules yields position-dependent ionization potentials and electron affinities in organic thin films. Self-consistent I(n) and A(n) are…
We study periodically driven closed systems with a long-ranged Hamiltonian by considering a generalized Kitaev chain with pairing terms which decay with distance as a power law characterized by exponent $\alpha$. Starting from an initial…
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…
We calculate the single-particle spectral function for doped bilayer graphene in the low energy limit, described by two parabolic bands with zero band gap and long range Coulomb interaction. Calculations are done using thermal Green's…
The IP-theorem of the Kohn-Sham (KS) density functional theory (DFT) states that the energy of the highest occupied molecular orbital (HOMO) $\epsilon_{HOMO}$ equals the negative of the first ionization potential (IP), thus ascribing a…
Intrinsically disordered proteins (IDPs) are typically low in nonpolar/hydrophobic but relatively high in polar, charged, and aromatic amino acid compositions. Some IDPs undergo liquid-liquid phase separation in the aqueous milieu of the…
We investigate the interband and intraband transition of the monolayer and AB-stacked bilayer silicene in low-energy tight-binding model under the electric field, where we focus on the dynamical polarization function, screening due to the…
We consider a model of one-dimensional Mott insulators coupled by a weak interchain tunnelling $t_\perp$. We first determine the single-particle Green's function of a single chain by exact field-theoretical methods and then take the…
In the $GW$ approximation, the screened interaction $W$ is a non-local and dynamical potential that usually has a complex frequency dependence. A full description of such dependence is possible but often computationally demanding. For this…
Kunchenko's method of polynomial maximization provides a semiparametric apparatus for parameter estimation under non-Gaussian errors, but its classical power basis relies on finite higher-order integer moments. This paper introduces the…
The longitudinal and transverse nuclear responses to inclusive electron scattering reactions are analyzed within the Random Phase Approximation (RPA) framework. Several residual interactions are considered and it is shown that the exchange…
We investigate localization transitions and mobility edge phenomena in one-dimensional quasiperiodic lattice models using an information theoretic framework based on the Tsallis entropy of single particle eigenstates.We employ the Tsallis…
An electric charge near the surface of a topological insulator (TI) induces an image magnetic monopole. Here we study the spectra of hydrogenlike ions near the surface of a planar TI, taking into account the modifications which arise due to…