Related papers: Multi-replica biased sampling for photoswitchable …
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…
Dielectric relaxation in disordered dielectric mixtures are presented by emphasizing the interfacial polarization. The obtained results coincide with and cause confusion with those of the low frequency dispersion behavior. The considered…
The generation of laser-driven dense relativistic electron layers from ultra-thin foils and their use for coherent Thomson backscattering is discussed, applying analytic theory and one-dimensional particle-in-cell simulation. The blow-out…
There is an enormous potential in applying conjugated polymers in novel organic opto-electronic devices such as light emitting diodes and solar cells. Although prototypes and first products exist, a comprehensive understanding of the…
Diverse emergent correlated electron phenomena have been observed in twisted graphene layers due to electronic interactions with the moir\'e superlattice potential. Many electronic structure predictions have been reported exploring this new…
In this paper, we present a theoretical simulation of 87Rb absorption spectrum in a thermal cm-cell which is adaptive to the experimental observation. In experiment, the coupling and probe beams are configured to copropagate but…
In this article we introduce a multi-modal variational method to analytically estimate the full number- and corresponding energy-density profile of a spin-1 Bose-Einstein condensate (BEC) for a number of particles as low as 500 under…
A novel mathematical model for fiber-reinforced materials is proposed. It is based on a 1-dimensional beam model for the thin fiber structures, a flexible and general 3-dimensional elasticity model for the matrix and an overlapping domain…
A pair of Dirac points (analogous to a vortex-antivortex pair) associated with opposite topological numbers (with $\pm\pi$ Berry phases) can be merged together through parameter tuning and annihilated to gap the Dirac spectrum, offering a…
Novel equations for the electric dipole polarizability $\alpha_{_{E1}}$ of low-lying excited states in atomic nuclei -- and the related $(-2)$ moment of the total photo-absorption cross section, $\sigma_{_{-2}}$ -- are inferred in terms of…
We have calculated the Casimir-Polder interaction (CPI) of a micro-particle with a sheet on the basis of the Klimchitskaya-Mostepanenko theory. We find the result that for non-trivial susceptibility values of the sheet and micro-particle,…
A two-state model Hamiltonian is proposed to model the coupling of twisting displacements to charge-transfer behavior in the ground and excited states of a general monomethine dye molecule. This coupling may be relevant to the molecular…
Wavefront sensing involves estimating the phase and intensity of light, enabling a wide range of imaging applications, from adaptive optics and astronomy to biomedical imaging. Since conventional image sensors can only measure the spatial…
We have investigated Rb adsorption on the Si(100) surface for 0.5 and 1 monolayer coverages using the total energy method with norm-conserving pseudopotentials. For 2$\times$1 reconstruction at 1 ML coverage symmetrized dimers are found to…
Ionic electro-active polymer (Nafion for example) can be used as sensor or actuator. To this end, a thin film of the water-saturated material is sandwiched between two electrodes. Water saturation causes a quasi-complete dissociation of the…
To describe vibrationally mediated configuration changes of adsorbates on surfaces we have developed a new theory to calculate both reaction rates and pathways. The method uses the T-matrix to describe excitations of vibrational states by…
The twisted light modes used in modern atomic physics experiments can be contaminated by small admixtures of plane wave radiation. Although these admixtures hardly reveal themselves in the beam intensity profile, they may seriously affect…
We present a simulation protocol that allows for efficient sampling of the degrees of freedom of a solute in explicit solvent. The protocol involves using a non-equilibrium umbrella sampling method, in this case the recently developed…
Stretched polymers with attractive interaction are studied in two and three dimensions. They are described by biased self-avoiding random walks with nearest neighbour attraction. The bias corresponds to opposite forces applied to the first…
We investigate a minimal valence-bond-based model Hamiltonian for photoisomerization of monomethine dyes. These include a broad class of large conjugated organic molecules including diarylmethane and cyanine dyes, and the chromophores of…