Different classes of first-principle pseudopotentials are compared and various schemes for pseudopotential generation based on norm conservation are discussed in this paper. BHS (Bachelet, Hamann, and Schlüter)-...Different classes of first-principle pseudopotentials are compared and various schemes for pseudopotential generation based on norm conservation are discussed in this paper. BHS (Bachelet, Hamann, and Schlüter)-scheme and V (Vanderbilt)-modifications are used to derive the KB (Kleinman and Bylander)-pseudopotentials and pseudo wave functions of bismuth. Quality test of pseudopotentials shows that no ghost states occur in the logarithmic der ivatives of pseudo wave functions of Bismuth. The obtained bond length of bismuth dimer with this type of pseudopotentials is in good agreement with previous accurately calculate d ab initio quantum chemical result.展开更多
Design and application of tunable phononic crystals(PnCs)are attracting increasing interest due to their promising capabilities to manipulate acoustic and elastic waves effectively.This paper investigates topology opt...Design and application of tunable phononic crystals(PnCs)are attracting increasing interest due to their promising capabilities to manipulate acoustic and elastic waves effectively.This paper investigates topology optimization of the magnetorheological(MR)materials including PnCs for opening the tunable and wide bandgaps.Therein,the bandgap tunability of the PnCs is achieved by shear modulus variation of MR materials under a continuously changing applied magnetic field.The pseudo elemental densities representing the bi-material distribution inside the PnC unit cell are taken as design variables and interpolated with an artificial MR penalization model.An aggregated bandgap index for enveloping the extreme values ofbandgap width and tunable range of the MR included smart PnCs is proposed as the objective function.In this context,the sensitivity analysis scheme is derived,and the optimization problem is solved with the gradient-based mathematical programming method.The effectiveness of the proposed optimization method is demonstrated by numerical examples,where the optimized solutions present tunable and stably wide bandgap characteristics under different magnetic fields.The tunable optimized PnCs based device that can provide a wider tunable bandgap range is also explored.展开更多
The new measures computed here are the spectral detrended fluctuation anatysls （sDFA） and spectral multi-taper method （sMTM）. sDFA applies the standard detrended fluctuation analysis （DFA） algorithm to power spe...The new measures computed here are the spectral detrended fluctuation anatysls （sDFA） and spectral multi-taper method （sMTM）. sDFA applies the standard detrended fluctuation analysis （DFA） algorithm to power spectra, sMTM exploits the minute increases in the broadband response, typical of chaotic spectra approaching optimal values. The authors chose the Brusselator, Lorenz, and Duffing as the proposed models to measure and locate chaos and severe irregularity. Their series of chaotic parametric responses in short time-series is advantageous. Where cycles have only a limited number of slow oscillations such as for systems biology and medicine. It is difficult to create, locate, or monitor chaos. From 50 linearly increasing starting points applied to the chaos target function （CTF）; the mean percentage increases in Kolmogorov-Sinai entropy （KS-Entropy） for the proposed chosen models; and p-values when the models were compared statistically by Kruskal-Wallis and ANOVA1 test with distributions assumed normal are Duffing （CTF： 31%： p 〈0.03）; Lorenz （CTF： 2%： p 〈0.03）, and I3russelator （CTF： 8%： p 〈0.01）. Principal component analysis （PCA） is applied to assess the significance of the objective functions for tuning the chaotic response. From PCA the conclusion is that CTF is the most beneficial objective function overall delivering the highest increases in mean KS-Entropy.展开更多
文摘Different classes of first-principle pseudopotentials are compared and various schemes for pseudopotential generation based on norm conservation are discussed in this paper. BHS (Bachelet, Hamann, and Schlüter)-scheme and V (Vanderbilt)-modifications are used to derive the KB (Kleinman and Bylander)-pseudopotentials and pseudo wave functions of bismuth. Quality test of pseudopotentials shows that no ghost states occur in the logarithmic der ivatives of pseudo wave functions of Bismuth. The obtained bond length of bismuth dimer with this type of pseudopotentials is in good agreement with previous accurately calculate d ab initio quantum chemical result.
基金supported by the National Natural Science Foundation of China(Grant No.12102079).
文摘Design and application of tunable phononic crystals(PnCs)are attracting increasing interest due to their promising capabilities to manipulate acoustic and elastic waves effectively.This paper investigates topology optimization of the magnetorheological(MR)materials including PnCs for opening the tunable and wide bandgaps.Therein,the bandgap tunability of the PnCs is achieved by shear modulus variation of MR materials under a continuously changing applied magnetic field.The pseudo elemental densities representing the bi-material distribution inside the PnC unit cell are taken as design variables and interpolated with an artificial MR penalization model.An aggregated bandgap index for enveloping the extreme values ofbandgap width and tunable range of the MR included smart PnCs is proposed as the objective function.In this context,the sensitivity analysis scheme is derived,and the optimization problem is solved with the gradient-based mathematical programming method.The effectiveness of the proposed optimization method is demonstrated by numerical examples,where the optimized solutions present tunable and stably wide bandgap characteristics under different magnetic fields.The tunable optimized PnCs based device that can provide a wider tunable bandgap range is also explored.
文摘The new measures computed here are the spectral detrended fluctuation anatysls （sDFA） and spectral multi-taper method （sMTM）. sDFA applies the standard detrended fluctuation analysis （DFA） algorithm to power spectra, sMTM exploits the minute increases in the broadband response, typical of chaotic spectra approaching optimal values. The authors chose the Brusselator, Lorenz, and Duffing as the proposed models to measure and locate chaos and severe irregularity. Their series of chaotic parametric responses in short time-series is advantageous. Where cycles have only a limited number of slow oscillations such as for systems biology and medicine. It is difficult to create, locate, or monitor chaos. From 50 linearly increasing starting points applied to the chaos target function （CTF）; the mean percentage increases in Kolmogorov-Sinai entropy （KS-Entropy） for the proposed chosen models; and p-values when the models were compared statistically by Kruskal-Wallis and ANOVA1 test with distributions assumed normal are Duffing （CTF： 31%： p 〈0.03）; Lorenz （CTF： 2%： p 〈0.03）, and I3russelator （CTF： 8%： p 〈0.01）. Principal component analysis （PCA） is applied to assess the significance of the objective functions for tuning the chaotic response. From PCA the conclusion is that CTF is the most beneficial objective function overall delivering the highest increases in mean KS-Entropy.
