相关论文: Static NLO susceptibilities: testing approximation…
The nonlinear response is investigated for a space-fractional quantum mechanical system subject to a static electric field. Expressions for the polarizability and hyperpolarizability are derived from the fractional Schr\"{o}dinger equation…
The static current operator leads to definitional zero frequency divergence and unphysical results in studying nonlinear optical susceptibilities of polymers. A well-defined dipole-dipole correlation is superior to the complicated…
A sensitivity-based approach for computing over-approximations of reachable sets, in the presence of constant parameter uncertainties and a single initial state, is used to analyze a three-link planar robot modeling a Powered Lower Limb…
It is a known fact that not all controllable systems can be asymptotically stabilized by a continuous static feedback. Several approaches have been developed throughout the last decades, including time-varying, dynamical and even…
The linear and nonlinear dynamical susceptibilities of a two level system are calculated as it undergoes a transition to a decoherent state. Analogously to the Glover-Tinkham-Ferrell sum rule of superconductivity, spectral weight in the…
Modeling the dielectric behavior of molecular materials made up of large pi-conjugated molecules is an interesting and complex task. Here we address linear polarizabilities, and the related dielectric constant, of molecular crystals and…
The behaviour of a space-modulated, so-called "argumental" oscillator is studied, which is represented by a model having an even-parity space-modulating function. Analytic expressions of a stability criterion and of discrete energy levels…
A cluster consisting of many atoms or molecules may be considered, in some circustances, to be a single large molecule with a well defined polarizability. Once the polarizability of such a cluster is known, one can evaluate certain…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
The hyperpolarizability of an atom is a property that describes the nonlinear interaction between an atom and an external electric field leading to a higher-order Stark shift. Accurate evaluations of these coefficients for various systems…
Quasi-forbidden electronic transitions in atoms and quasi-degenerate vibronic transitions in molecules serve as powerful probes of hypothetical temporal variations of fundamental constants. Computation of the sensitivity of a transition to…
A lack of software reproducibility has become increasingly apparent in the last several years, calling into question the validity of scientific findings affected by published tools. Reproducibility issues may have numerous sources of error,…
Solutions of an optimization problem are sensitive to changes caused by approximations or parametric perturbations, especially in the nonconvex setting. This paper shows that solutions of substitute problems, constructed from Rockafellian…
Calculation of Raman scattering from molecular dynamics (MD) simulations requires accurate modeling of the evolution of the electronic polarizability of the system along its MD trajectory. For large systems, this necessitates the use of…
The long-term dynamics of many dynamical systems evolve on an attracting, invariant "slow manifold" that can be parameterized by a few observable variables. Yet a simulation using the full model of the problem requires initial values for…
The static and dynamic electric multipolar polarizabilities and second hyperpolarizabilities of the H$_2^+$, D$_2^+$, and HD$^+$ molecular ions in the ground and first excited states are calculated nonrelativistically using explicitly…
Previous studies have used numerical methods to optimize the hyperpolarizability of a one-dimensional quantum system. These studies were used to suggest properties of one-dimensional organic molecules, such as the degree of modulation of…
"Asymptotic formulae for likelihood-based tests of new physics" presents a mathematical formalism for a new approximation for hypothesis testing in high energy physics. The approximations are designed to greatly reduce the computational…
A system of ${N_{osc}}$ charged oscillators interacting with the electromagnetic field, spatially confined in a 3D lattice of sub-wavelength dimension, can condense into a superradiant coherent state if appropriate density and frequency…
A shortcoming of existing reachability approaches for nonlinear systems is the poor scalability with the number of continuous state variables. To mitigate this problem we present a simulation-based approach where we first sample a number of…