Applicability of medium-size basis sets in calculations of molecular dynamic polarisabilities

Static and dynamic average polarisabilities and polarisability anisotropies of seven linear non-polar and polar molecules are calculated within the CCS, CC2, and CC3 approximations using a range of medium-sized basis sets: the polarised LPol-n (n = ds, dl, fs, fl), the aug-pc-n (n = 1, 2), the def2-SVPD, and -TZVPD basis sets. Reference values are obtained using a hierarchy of Dunning's (d-)aug-cc-pVXZ (X = D, T, Q, 5) basis sets. The results are discussed together with the available CCSD values in terms of basis set and correlation method errors, and their ratio. Detailed analysis shows that already the def2-SVPD basis set can be used in CCS polarisability calculations. When affordable, the slightly larger aug-pc-1 basis set is recommended, as it leads to significant reduction of basis set error. The def2-TZVPD, LPol-ds, and aug-pc-2 basis sets are optimal choice within the CC2 approximation, with the latter allowing to approach the CC2 basis set limit. The LPol-ds, -dl, and def2-TZVPD sets outperform the aug-cc-pVTZ set in average polarisability CCSD calculations, with the def2-TZVPD being competitive to other reduced-size sets also in determination of polarisability anisotropy. The aug-pc-2 basis is a particularly attractive choice for CCSD, giving the accuracy of aug-cc-pVQZ at a significantly reduced computational cost. The polarisability anisotropy is shown to be more computationally demanding than the average polarisability, in particular with respect to the accuracy of the correlation method and an accurate evaluation of this property requires at least the CCSD model.     

Acoustic voice analysis in patients with essential tremor

To quantify several acoustic features of the voice in patients with essentialtremor (ET), 28 patients and 28 age- and sex-matched controls were studied. ET severity was assessed with the rating scale for tremor of Fahn, Tolosa, and Marín. The Computerized Speech Lab 4300 program (Kay Elemetrics) was used. Two-second samples of a sustained /a/ and a sentence were captured with a microphone and laryngograph equipment. Measures included fundamental frequency (F₀), frequency perturbation (fitter, Koike algorithm), intensity perturbation (shimmer, Horii algorithm), and harmonic-to-noise ratio (H/N, Yumoto algorithm) of the vowel /a/, and the frequency and intensity variability of the sentence, phonational range, and dynamic range at the natural frequency, maximum phonational time, and s/z ratio. All subjects underwent indirect laryngoscopy and/or laryngeal fibroscopy. When compared with controls, ET patients showed higher jitter, lower H/N ratio (the last one only with laryngographic signal), of the vowel /a/, lower frequency variability in the microphonc signal, lower intensity variability in the laryngographic signal of the sentence, and significantly lower dynamic range at natural frequency of phonation. ET patients reported higher frequency of the presence of high voice intensity, tremor, and struggle. Several acoustic parameters were influenced by the severity of the disease, including shimmer, jitter, H/N ratio, frequency variability of the sentence, and s/z ratio, although neither of the acoustic analysis values or the phonetometric measurements were affected by the presence of voice tremor or by a successful pharmacological treatment of ET.     

Renormalization of non-semisimple gauge models with the background field method

We study the renormalization of non-semisimple gauge models quantized in the 't Hooft-background gauge to all orders. We analyze the normalization conditions for masses and couplings compatible with the Slavnov-Taylor and Ward-Takahashi Identities and with the IR constraints. We take into account both the problem of renormalization of CKM matrix elements and the problem of CP violation and we show that the Background Field Method (BFM) provides proper normalization conditions for fermion, scalar and gauge field mixings. We discuss the hard and the soft anomalies of the Slavnov-Taylor Identities and the conditions under which they are absent.     

Key interaction patterns in proteins revealed by cluster expansion of the partition function

The European Physical Journal E -     

Spin 3/2 Field Equation: Separation and Solution in a Class of Lema?tre–Tolman–Bondi Cosmologies

The spin 3/2 field equation is studied in the general Lema?tre–Tolman–Bondi (LTB) space-time. The equation is separated by variable separation. The angular dependence factors out at the level of the general LTB metric. Due to spherical symmetry the separated angular equations coincide with those, previously integrated, relative to the Robertson–Walker and Schwarzschild metric. Separation of time and radial dependence is possible within a class of LTB cosmological models for which the physical radius is a product of a time and a radial function, the last one being further selected by the consistency condition of the radial equations. The separated time dependence, that can be integrated by series, results essentially unique. Instead the radial dependence can be reduced to two independent second order ordinary differential equations that still depend on an arbitrary radial function that is an integration function of the cosmological model. The generalization of the scheme to arbitrary spin field equation is suggested.     

Extreme statistics in Raman fiber amplifiers: From analytical description to experiments

In this work, we investigate the emergence of rare and intense events during the Raman fiber amplification of a continuous wave. We highlight how dispersive properties and pump depletion can strongly influence the statistical properties of the amplified signal and its optical spectrum. Under certain conditions, the probability density functions of the amplified signal are calculated analytically and compared with the results of the numerical simulations. The conclusions are qualitatively validated by experiments carried out at telecommunication wavelengths.     

The Three-Wave Resonant Interaction Equations: Spectral and Numerical Methods

The spectral theory of the integrable partial differential equations which model the resonant interaction of three waves is considered with the purpose of numerically solving the direct spectral problem for both vanishing and non vanishing boundary values. Methods of computing both the continuum spectrum data and the discrete spectrum eigenvalues are given together with examples of such computations. The explicit spectral representation of the Manley-Rowe invariants is also displayed.