In this paper, time-dependent density functional theory ~TDDFT! calculations of excited state polarizabilities of conjugated molecules are presented. The increase in polarizability upon excitation was obtained by evaluating the dependence of the excitation energy on an applied static electric field. The excitation energy was found to vary quadratically with the field strength. The excess polari...

We demonstrate an efficient eigendecomposition method for analyzing the guided modes in metal nanoparticle chains. The proposed method has the advantage of simultaneously showing the dispersion relation and the mode quality. It can also separate the material properties from the geometrical properties. Its efficiency therefore does not depend on the complexity of the material polarizability. We ...

A theory of the static electron polarizability of crystals whose energy spectrum is modified by quantizing magnetic fields is presented. The polarizability is strongly affected by nondissipative Hall currents induced by the presence of crossed electric and magnetic fields: these can even change its sign. Results are illustrated in detail for a two-dimensional square lattice. The polarizability ...

The kinetics of forming and breaking water-water hydrogen bonds in neat water, an aqueous solution of ethane, and an aqueous solution of NaCl are studied by molecular dynamics simulations. We compare nonpolarizable and polarizable water models to elucidate the effect of water’s polarizability on hydrogen bonds. We find that polarizability strengthens the hydrogen bonds and increases the hydroge...

Coupled cluster calculations with a carefully designed basis set have been performed to obtain both static, alpha, and dynamic at 514.5 nm, alpha(514.5 nm), dipole polarizability surfaces of water. We employed a medium size basis set (13s10p6d3f9s6p2d1f)[9s7p6d3f6s5p2d1f] consisting of 157 contracted Gaussian-type functions that yields values near the Hartree-Fock limit for alpha [G. Maroulis, ...

The depolarization ratios of Rayleigh scattered radiation by molecules has been used to measure the ratio of anisotropic polarizability to isotropic (average) polarizability in the laboratory. The authors have calculated the depolarization ratio for N2, CH3Cl, and H2O from the first principles. It is shown that the depolarization ratio derived from input polarizabilities differs by a factor of ...

The electronic and vibrational contributions to the static dipole polarizability of C70 fullerene are determined using the finite-field method within the density functional formalism. Large polarized Gaussian basis sets augmented with diffuse functions are used and the exchange-correlation effects are described within the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA). The ...

In the present paper influence of tensor electric and magnetic polarizabilities on spin evolution in the resonance deuteron EDM experiment is considered in details. It is shown that besides EDM the electric and magnetic polarizabilities also contribute to the vertical spin component P3. Moreover, the electric polarizability contributes to the P3 component even when the deuteron EDM is supposed ...

This paper addresses the problem of identifying metallic objects in buried landmines and discriminating them from clutter using low frequency electromagnetic induction (EMI) techniques. From dipolar fields, the magnetic polarizability tensor extracted from the target response can be used as a basis for identification. Here, a deterministic nonlinear optimization method is presented to estimate ...

The polarizability of a charged pion is estimated in the framework of the nonlocal chiral quark model of the Nambu–Jona-Lasinio type. Nonlocality is described by quark form factors of the Gaussian type. It is shown that the polarizability in this model is very sensitive to the form of nonlocality and choice of the model parameters. Recently, the interest to direct determination of the pion pola...