The electronic structure and optical properties of novel Na-hP4 high pressure phase at different pressures(260,320,400 and 600 GPa)were investigated by the density functional theory(DFT)with the generalized gradient a...The electronic structure and optical properties of novel Na-hP4 high pressure phase at different pressures(260,320,400 and 600 GPa)were investigated by the density functional theory(DFT)with the generalized gradient approximation(GGA)for the exchange and correlation energy.The band structure along the higher symmetry axes in the Brillouin zone,the density of states(DOS) and the partial density of states(PDOS)were presented.The band gap increases and the energy band expands to some extent with the pressure increasing.The dielectric function,reflectivity,energy-loss function,optical absorption coefficient,optical conductivity, refractive index and extinction coefficient were calculated for discussing the optical properties of Na-hP4 high pressure phase at different pressures.展开更多
The photoabsorption spectra have been calculated for Sis and SilO (n ≤ 5) clusters using time-dependent density-function theory. Our studies suggest that Sin-1 O clusters are relatively stable than those of corresp...The photoabsorption spectra have been calculated for Sis and SilO (n ≤ 5) clusters using time-dependent density-function theory. Our studies suggest that Sin-1 O clusters are relatively stable than those of corresponding Sis clusters. Moreover, substantial differences are observed among the absorption spectra of different molecules in the energy region (0 - 8 eV). Comparing two different exchange-correlation potentials, local-density and generalized-gradient approximations, both calculated optical spectra present the same spectral feature.展开更多
A round jet into a counterflow under different jet-to-current velocity ratios was investigated using large eddy simulation.The results agree well with experimental measurements from laser-Doppler anemometry and laser-...A round jet into a counterflow under different jet-to-current velocity ratios was investigated using large eddy simulation.The results agree well with experimental measurements from laser-Doppler anemometry and laser-induced fluorescence that include velocity and mean concentrations along the centerline and radial direction.Vortex rings appear in the region near the jet exit and large-scale vortex structures still occur near the stagnation point.The flow becomes more chaotic and three-dimensional with the presence of these structures.In particular,their presence near the stagnation point results in large velocity fluctuations that enhance the mixing process and dilution.These fluctuations are described by probability density functions that deviate from Gaussian distribution.The three-dimensional streamlines indicate that the jet not only oscillates in three directions but also rotates about the jet axis and around the vortex.The second and third moments of the velocity or scalar fluctuations identify that the mixing processes are greater in the region before the stagnation point.展开更多
Based on the density functional theory (DFT), the electronic structures and optical properties of Mg2Pb are calculated by using the local density approximation (LDA) and plane wave pseudo-potential method. The cal...Based on the density functional theory (DFT), the electronic structures and optical properties of Mg2Pb are calculated by using the local density approximation (LDA) and plane wave pseudo-potential method. The calculation results show that the indirect band gap width of Mg2Pb is 0.02796 eV. The optical properties of MgzPb have isotropic characteristics, the static dielectric function of Mg2Pb is ε1(0) = 10.33 and the refractive index is n0 = 3.5075. The maximum absorption coefficient is 4.8060×10^5 cm-1. The absorption in the photon energy range of 25-40 eV approaches to zero, shows the optical colorless and transparent behaviors.展开更多
This paper studies wavelet estimations for supersmooth density functions with additive noises. We first show lower bounds of Lprisk(1 p < ∞) with both moderately and severely ill-posed noises. Then a Shannon wavel...This paper studies wavelet estimations for supersmooth density functions with additive noises. We first show lower bounds of Lprisk(1 p < ∞) with both moderately and severely ill-posed noises. Then a Shannon wavelet estimator provides optimal or nearly-optimal estimations over Lprisks for p 2, and a nearly-optimal result for 1 < p < 2 under both noises. In the nearly-optimal cases, the ratios of upper and lower bounds are determined. When p = 1, we give a nearly-optimal estimation with moderately ill-posed noise by using the Meyer wavelet. Finally, the practical estimators are considered. Our results are motivated by the work of Pensky and Vidakovic(1999), Butucea and Tsybakov(2008), Comte et al.(2006), Lacour(2006) and Lounici and Nickl(2011).展开更多
基金Project(50474051) supported by the National Natural Science Foundation of China
文摘The electronic structure and optical properties of novel Na-hP4 high pressure phase at different pressures(260,320,400 and 600 GPa)were investigated by the density functional theory(DFT)with the generalized gradient approximation(GGA)for the exchange and correlation energy.The band structure along the higher symmetry axes in the Brillouin zone,the density of states(DOS) and the partial density of states(PDOS)were presented.The band gap increases and the energy band expands to some extent with the pressure increasing.The dielectric function,reflectivity,energy-loss function,optical absorption coefficient,optical conductivity, refractive index and extinction coefficient were calculated for discussing the optical properties of Na-hP4 high pressure phase at different pressures.
基金supported by the National Natural Science Foundation of China and China Academy of Engineering Physics under Grant No. 10676025 (NSAF)
文摘The photoabsorption spectra have been calculated for Sis and SilO (n ≤ 5) clusters using time-dependent density-function theory. Our studies suggest that Sin-1 O clusters are relatively stable than those of corresponding Sis clusters. Moreover, substantial differences are observed among the absorption spectra of different molecules in the energy region (0 - 8 eV). Comparing two different exchange-correlation potentials, local-density and generalized-gradient approximations, both calculated optical spectra present the same spectral feature.
基金supported by the National Natural Science Foundation of China (Grant No. 11172218)academic award for excellent Ph.D.Candidates funded by the Ministry of Education of China
文摘A round jet into a counterflow under different jet-to-current velocity ratios was investigated using large eddy simulation.The results agree well with experimental measurements from laser-Doppler anemometry and laser-induced fluorescence that include velocity and mean concentrations along the centerline and radial direction.Vortex rings appear in the region near the jet exit and large-scale vortex structures still occur near the stagnation point.The flow becomes more chaotic and three-dimensional with the presence of these structures.In particular,their presence near the stagnation point results in large velocity fluctuations that enhance the mixing process and dilution.These fluctuations are described by probability density functions that deviate from Gaussian distribution.The three-dimensional streamlines indicate that the jet not only oscillates in three directions but also rotates about the jet axis and around the vortex.The second and third moments of the velocity or scalar fluctuations identify that the mixing processes are greater in the region before the stagnation point.
基金supported by the National Natural Science Foundation of China(Grant No.51201079)the Scientific Research Foundation for Introduced Talents of KMUST(Grant No.KKSY201251033)the Scientific Research Fund of Department of Education of Yunnan Province(Grant No.2012Z099)
文摘Based on the density functional theory (DFT), the electronic structures and optical properties of Mg2Pb are calculated by using the local density approximation (LDA) and plane wave pseudo-potential method. The calculation results show that the indirect band gap width of Mg2Pb is 0.02796 eV. The optical properties of MgzPb have isotropic characteristics, the static dielectric function of Mg2Pb is ε1(0) = 10.33 and the refractive index is n0 = 3.5075. The maximum absorption coefficient is 4.8060×10^5 cm-1. The absorption in the photon energy range of 25-40 eV approaches to zero, shows the optical colorless and transparent behaviors.
基金supported by National Natural Science Foundation of China (Grant Nos. 11526150, 11601383 and 11271038)
文摘This paper studies wavelet estimations for supersmooth density functions with additive noises. We first show lower bounds of Lprisk(1 p < ∞) with both moderately and severely ill-posed noises. Then a Shannon wavelet estimator provides optimal or nearly-optimal estimations over Lprisks for p 2, and a nearly-optimal result for 1 < p < 2 under both noises. In the nearly-optimal cases, the ratios of upper and lower bounds are determined. When p = 1, we give a nearly-optimal estimation with moderately ill-posed noise by using the Meyer wavelet. Finally, the practical estimators are considered. Our results are motivated by the work of Pensky and Vidakovic(1999), Butucea and Tsybakov(2008), Comte et al.(2006), Lacour(2006) and Lounici and Nickl(2011).