Entropic contribution to the interaction parameter (?) in the model incompressible polymer/oligomer system iscalculated by the lattice cluster theory(LCT).It is found that in the oligomer solvent,there exists a wide c...Entropic contribution to the interaction parameter (?) in the model incompressible polymer/oligomer system iscalculated by the lattice cluster theory(LCT).It is found that in the oligomer solvent,there exists a wide concentration rangethat the non-combinatorial“entropic interaction”term (?)φ_1φ_2 perceptibly counteracts the mean field combinary entropy△S_(MF).With the increase of the solvent size,both (?) and the ratio (?)φ_1φ_2/△S_(MF) first reach their maximum and finallybecome trivially to zero.It is worth noting that no any demixing was found in the current calculation.This makes thecontroversial idea“entropically driven demixing”even elusive.However,we propose that further work on compressiblepolymer solution with structured monomer will witness the demixing owning to an increased configurational correlation.展开更多
Concrete specimens made with ordinary portland cement or ordinary portland cement incorporating fly ash with the replacement of 10% or 20%, ground blast furnace slag with the replacement of 15% or 30%, or 15% fly ash ...Concrete specimens made with ordinary portland cement or ordinary portland cement incorporating fly ash with the replacement of 10% or 20%, ground blast furnace slag with the replacement of 15% or 30%, or 15% fly ash and 15% ground blast furnace slag were made and exposed to a cyclic sulfate environment. Concrete properties including relative dynamic elastic modulus, chloride ion diffusion coefficient, compressive strength and flexural strength were measured. Effect of mineral admixtures on the cyclic sulfate resistance of concrete was assessed based on the grey clustering theory. The experimental results indicate that the cyclic sulfate resistance of concrete incorporating ground blast furnace slag belongs to the higher grey grade, which exhibits that it possesses excellent cyclic sulfate resistance. With increasing addition of fly ash, the cyclic sulfate resistance of concrete changes from the medium grey grade to the lower grey grade, which shows that incorporation of fly ash is disadvantageous for the cyclic sulfate resistance of concrete.展开更多
The geometries, stabilities, and electronic properties of FSin （n=1～12） clusters are systematically investigated by using first-principles calculations based on the hybrid density-functional theory at the B3LYP/6-3...The geometries, stabilities, and electronic properties of FSin （n=1～12） clusters are systematically investigated by using first-principles calculations based on the hybrid density-functional theory at the B3LYP/6-311G level. The geometries are found to undergo a structural change from two-dimensional to three-dimensional structure when the cluster size n equals 3. On the basis of the obtained lowest-energy geometries, the size dependencies of cluster properties, such as averaged binding energy, fragmentation energy, second-order energy difference, HOMO–LUMO （highest occupied molecular orbital–lowest unoccupied molecular orbital） gap and chemical hardness, are discussed. In addition, natural population analysis indicates that the F atom in the most stable FSin cluster is recorded as being negative and the charges always transfer from Si atoms to the F atom in the FSin clusters.展开更多
We propose an optimized cluster density matrix embedding theory(CDMET).It reduces the computational cost of CDMET with simpler bath states.And the result is as accurate as the original one.As a demonstration,we study ...We propose an optimized cluster density matrix embedding theory(CDMET).It reduces the computational cost of CDMET with simpler bath states.And the result is as accurate as the original one.As a demonstration,we study the distant correlations of the Heisenberg J_(1)-J_(2)model on the square lattice.We find that the intermediate phase(0.43≤sssim J_(2)≤sssim 0.62)is divided into two parts.One part is a near-critical region(0.43≤J_(2)≤0.50).The other part is the plaquette valence bond solid(PVB)state(0.51≤J_(2)≤0.62).The spin correlations decay exponentially as a function of distance in the PVB.展开更多
The reactions of anionic zirconium oxide clusters ZrxOy- with C2H6 and C4H10 are investi-gated by a time of flight mass spectrometer coupled with a laser vaporization cluster source.Hydrogen containing products Zr2O5H...The reactions of anionic zirconium oxide clusters ZrxOy- with C2H6 and C4H10 are investi-gated by a time of flight mass spectrometer coupled with a laser vaporization cluster source.Hydrogen containing products Zr2O5H- and Zr3O7H- are observed after the reaction. Den-sity functional theory calculations indicate that the hydrogen abstraction is favorable in the reaction of Zr2O5- with C2H6, which supports that the observed Zr2O5H- and Zr3O7H- are due to hydrogen atom abstraction from the alkane molecules. This work shows a newpossible pathway in the reaction of zirconium oxide cluster anions with alkane molecules.展开更多
The structure and magnetic properties of Osn （n=11～22） clusters are systematically studied by using density functional theory （DFT）. For each size, the average binding energy per atom, the second-order difference...The structure and magnetic properties of Osn （n=11～22） clusters are systematically studied by using density functional theory （DFT）. For each size, the average binding energy per atom, the second-order differences of total energies and the highest occupied molecular orbital （HOMO）–the lowest unoccupied molecular orbital （LUMO） gaps are calculated to analyze the stability of the cluster. The structures of Os14 and Os18 clusters are based on a close-packed hexagonal structure, and they have maximum stabilities, so n=14, 18 are the magic numbers. The 5d electrons play a dominant role in the chemical reaction of Osn clusters. The magnetic moments of Osn clusters are quenched around n=12, and when n=18～22 the value approximates to zero, due to the difference of electron transfer.展开更多
The validity of the cosmic distance-duality （DD） relation is investigated by using 91 measure- ments of the gas mass fraction of galaxy clusters recently reported by the Atacama Cosmology Telescope （ACT） and the l...The validity of the cosmic distance-duality （DD） relation is investigated by using 91 measure- ments of the gas mass fraction of galaxy clusters recently reported by the Atacama Cosmology Telescope （ACT） and the luminosity distance from the Union2.1 type Ia supernova （SNIa） sample independent of any cosmological models and the value of the Hubble constant. We consider four different approaches to derive the gas mass function and two different parameterizations of the DD relation, and find that they have very slight influences on the DD relation test and the relation is valid at the la confidence level. We also discuss the constraints on a andβ, which represent the effects of the shapes and colors of the light curves of SNIa, respectively. Our results on a and β are different from those obtained from the ACDM model and the galaxy cluster plus SNIa data.展开更多
We study the statistics of large-separation multiply-imaged quasars lensed by clusters of galaxies. In particular, we examine how the observed brightest cluster galaxies （BCGs） affect the predicted numbers of wide-s...We study the statistics of large-separation multiply-imaged quasars lensed by clusters of galaxies. In particular, we examine how the observed brightest cluster galaxies （BCGs） affect the predicted numbers of wide-separation lenses. We model the lens as an NFW-profiled dark matter halo with a truncated singular isothermal sphere to represent the BCG in its center. We mainly make predictions for the Sloan Digital Sky Survey Quasar Lens Search （SQLS） sample from the Data Release 5 （DRS） in two standard ACDM cosmological models： a model with matter density ΩM = 0.3 and δ8 = 0.9, as is usually adopted in the literature （ACDM1）, and a model suggested by the WMAP seven-year （WMAPT） data with ΩM = 0.266 and δ8 = 0.801. We also study the lensing properties for the WMAP3 cosmology in order to compare with the previous work. We find that BCGs in the centers of clusters significantly enhance the lensing efficiency by a factor of 2 - 3 compared with that of NFW-profiled pure dark matter halos. In addition, the dependence of mass ratios of BCGs to their host halos on the host halo masses reduces the lensing rate by - 20% from assuming a constant ratio as in previous studies, but considering the evolution of this ratio with redshift out to z - 1 would reduce it by - 3%. Moreover, we predict that the numbers of lensed quasars with image separations larger than 10″ in the statistical sample of SQLS from DR5 are 1.22 and 0.47, respectively for ACDM1 and WMAP7 and 0.73 and 0.33 for separations between 10″ and 20″, which are consistent with the only observed cluster lens with such a large separation in the complete SQLS sample.展开更多
The truncated isothermal sphere (TIS) model has been recently suggested as an alternative for virialized dark halos (Shapiro et al. 1999). Both its profound theoretical motivation and its successful explanations for ...The truncated isothermal sphere (TIS) model has been recently suggested as an alternative for virialized dark halos (Shapiro et al. 1999). Both its profound theoretical motivation and its successful explanations for the galactic rotation curves and the gravitational scaling laws of clusters indicate that the TIS model is a promising candidate among other prevailing models such as the NFW profile and the Burkert profile. This promotes us to re-examine the universality of the TIS model on cluster scales from a different angle. Using an ensemble of X-ray surface brightness profiles of 45 clusters, we test the goodness of fit of the TIS predicted gas distributions to the X-ray data under the assumption of isothermal, hydrostatic equilibrium. Unlike the conventional B model or the NFW/Burkert profile, for which about half of the clusters have the reduced X2 values smaller than 2, the TIS model fails in the fitting of the X-ray surface brightness profiles of clusters in the sense that 38 out of the 45 clusters show X2 > 2. This may constitute a challenge for the universality of the TIS model unless the present analysis is seriously contaminated by other uncertainties including the negligence of non-gravitational heating processes and the unconventional sampling of the X-ray data.展开更多
In this work,we investigate the performance of various equation-of-motion/linear-response coupled cluster(EOM/LR-CC)methods with an approximate treatment for triples on excitation energies(EEs)by comparing with EOM-CC...In this work,we investigate the performance of various equation-of-motion/linear-response coupled cluster(EOM/LR-CC)methods with an approximate treatment for triples on excitation energies(EEs)by comparing with EOM-CCSDT(SDT=single,double,triple excitations)results.The focus of this work is on singly-excited states with percentages of the single excitation part(R_(1),%)from CC3 between 50%and 80%,i.e.,excited states with a pronounced double excitation character.CC3 is shown to provide EEs that agree well with EOM-CCSDT results for such excited states.Moreover,reliable EEs can be obtained with EOM-CCSD(T)(a)^(*) and CCSDR(3)for excited states with R1 from CC3 larger than 80%.As for singly-excited states with R1 from CC3 between 80%and 50%,EEs with EOM-CCSD^(*),CCSDR(T)andδ-CR-EOM-CC(2,3)-D agree reasonably well with those of EOM-CCSDT.However,it is too costly to choose a proper method for singly-excited states based on R_(1) of CC3 since CC3 is a rather expensive method.On the other hand,our results show that difference between EEs with EOM-CCSD and EOM-CCSD(T)(a)*[ΔE_((T)(a)*)]correlates well with R1 from CC3 andΔE_((T)(a)*)is about 0.25 eV when R_(1)(CC3)is 80%.Appropriate methods to obtain reasonable EEs for singly-excited state can be chosen based on whetherΔE_((T)(a)*)is larger than 0.25 eV.展开更多
The one-electron spectral function of a frustrated Hubbard chain is computed by making use of the cluster perturbation theory. The spectral weight we found turns out to be strongly dependent on the frustrating next-ne...The one-electron spectral function of a frustrated Hubbard chain is computed by making use of the cluster perturbation theory. The spectral weight we found turns out to be strongly dependent on the frustrating next-nearest-neighbor hopping t′. A frustration induced pseudogap arises when the system evolves from a gapful Mott insulator to a gapless conductor for an intermediate value of the frustration parameter ｜t′｜. Furthermore, the opening of a pseudogap in the density of states already in the metallic side leads to a continuous opening of the true gap in the insulator. For the hole-doped case, the pseudogap is pinned at the Fermi energy, while the Mott gap is shifted in energy with increasing Hubbard interaction U. The separation of the pseudogap and Mort gap in the hole-doped system demonstrates the validity of the existence of a pseudogap.展开更多
We consider using future redshift surveys with the Large Sky Area Multi-Object Fiber Spectroscopic Telescope （LAMOST） to constrain the equation of state of dark energy w. We analyze the Alcock ＆ Paczynski （AP） ef...We consider using future redshift surveys with the Large Sky Area Multi-Object Fiber Spectroscopic Telescope （LAMOST） to constrain the equation of state of dark energy w. We analyze the Alcock ＆ Paczynski （AP） effect imprinted on the two-point correlation function of galaxies in redshift space. The Fisher matrix analysis is applied to estimate the expected error bounds of w0 and wα from galaxy redshift surveys, w0 and wα being the two parameters in the equation of state parametrization w（z） = w0 ＋ wαz/（1 ＋ z）. Strong degeneracies between w0 and wα are found. The direction of the degeneracy in w0 - wα plane, however, rotates counter-clockwise as the redshift increases. LAMOST can potentially contribute in the redshift range up to 0.5. In combination with other high redshift surveys, such as the proposed Kilo-Aperture Optical Spectrograph project （KAOS）, the joint constraint derived from galaxy surveys at different redshift ranges is likely to efficiently break the degeneracy of w0 and wα. We do not anticipate that the nature of dark energy can be well constrained with LAMOST alone, but it may help to reduce the error bounds expected from other observations, such as the Supernova/Acceleration Probe （SNAP）.展开更多
Within the localized molecular orbital description,the intra- and interorbital pair correlation energies calculated with the coupled cluster doubles (CCD) theory have been obtained for methane,ethane,propane,butane,is...Within the localized molecular orbital description,the intra- and interorbital pair correlation energies calculated with the coupled cluster doubles (CCD) theory have been obtained for methane,ethane,propane,butane,isobutane,pentane, isopentane and neopentane using the 6-31G * basis set. The results showed the quantitative transferability of pair correlation energies and gross orbital correlation energies within this series of molecules. Based on the gross orbital correlation energies of five sample alkanes (butane,isobutane,pentane,isopentane and neopentane),we have derived a simple linear relationship to estimate the CCD correlation energy for an arbitrary large alkane. The correlation energy predicted by this simple relationship remarkably recovers more than 98.9% of the exact CCD correlation energy for a number of alkanes containing six to eight carbon atoms. The relative stability of less branched isomers can be correctly predicted.展开更多
基金This work was support by the National Natural Science Foundation of China(NSFC,No.2037402790103036).
文摘Entropic contribution to the interaction parameter (?) in the model incompressible polymer/oligomer system iscalculated by the lattice cluster theory(LCT).It is found that in the oligomer solvent,there exists a wide concentration rangethat the non-combinatorial“entropic interaction”term (?)φ_1φ_2 perceptibly counteracts the mean field combinary entropy△S_(MF).With the increase of the solvent size,both (?) and the ratio (?)φ_1φ_2/△S_(MF) first reach their maximum and finallybecome trivially to zero.It is worth noting that no any demixing was found in the current calculation.This makes thecontroversial idea“entropically driven demixing”even elusive.However,we propose that further work on compressiblepolymer solution with structured monomer will witness the demixing owning to an increased configurational correlation.
基金Funded by the Western Communication Construction Science and Technology Item (SN: 200631822302-08)
文摘Concrete specimens made with ordinary portland cement or ordinary portland cement incorporating fly ash with the replacement of 10% or 20%, ground blast furnace slag with the replacement of 15% or 30%, or 15% fly ash and 15% ground blast furnace slag were made and exposed to a cyclic sulfate environment. Concrete properties including relative dynamic elastic modulus, chloride ion diffusion coefficient, compressive strength and flexural strength were measured. Effect of mineral admixtures on the cyclic sulfate resistance of concrete was assessed based on the grey clustering theory. The experimental results indicate that the cyclic sulfate resistance of concrete incorporating ground blast furnace slag belongs to the higher grey grade, which exhibits that it possesses excellent cyclic sulfate resistance. With increasing addition of fly ash, the cyclic sulfate resistance of concrete changes from the medium grey grade to the lower grey grade, which shows that incorporation of fly ash is disadvantageous for the cyclic sulfate resistance of concrete.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11304167 and 51374132)the Postdoctoral Science Foundation of China(Grant No.20110491317)+1 种基金the Young Core Instructor Foundation of Henan Province,China(Grant No.2012GGJS-152)the Natural Science Foundation of Henan Province,China(Grant Nos.132300410209 and 132300410290)
文摘The geometries, stabilities, and electronic properties of FSin （n=1～12） clusters are systematically investigated by using first-principles calculations based on the hybrid density-functional theory at the B3LYP/6-311G level. The geometries are found to undergo a structural change from two-dimensional to three-dimensional structure when the cluster size n equals 3. On the basis of the obtained lowest-energy geometries, the size dependencies of cluster properties, such as averaged binding energy, fragmentation energy, second-order energy difference, HOMO–LUMO （highest occupied molecular orbital–lowest unoccupied molecular orbital） gap and chemical hardness, are discussed. In addition, natural population analysis indicates that the F atom in the most stable FSin cluster is recorded as being negative and the charges always transfer from Si atoms to the F atom in the FSin clusters.
文摘We propose an optimized cluster density matrix embedding theory(CDMET).It reduces the computational cost of CDMET with simpler bath states.And the result is as accurate as the original one.As a demonstration,we study the distant correlations of the Heisenberg J_(1)-J_(2)model on the square lattice.We find that the intermediate phase(0.43≤sssim J_(2)≤sssim 0.62)is divided into two parts.One part is a near-critical region(0.43≤J_(2)≤0.50).The other part is the plaquette valence bond solid(PVB)state(0.51≤J_(2)≤0.62).The spin correlations decay exponentially as a function of distance in the PVB.
基金This work was supported by the Chinese Academy of Sciences （Hundred Talents Fund）, the National Natural Science Foundation of China （No.20703048 and No.20803083）, and the Center of Molecular Science Foundation of Institute of Chemistry, Chinese Academy of Sciences （No.CMS-LX200902）.
文摘The reactions of anionic zirconium oxide clusters ZrxOy- with C2H6 and C4H10 are investi-gated by a time of flight mass spectrometer coupled with a laser vaporization cluster source.Hydrogen containing products Zr2O5H- and Zr3O7H- are observed after the reaction. Den-sity functional theory calculations indicate that the hydrogen abstraction is favorable in the reaction of Zr2O5- with C2H6, which supports that the observed Zr2O5H- and Zr3O7H- are due to hydrogen atom abstraction from the alkane molecules. This work shows a newpossible pathway in the reaction of zirconium oxide cluster anions with alkane molecules.
基金Project supported by the National Natural Science Foundation of China(Grant No.51072072)
文摘The structure and magnetic properties of Osn （n=11～22） clusters are systematically studied by using density functional theory （DFT）. For each size, the average binding energy per atom, the second-order differences of total energies and the highest occupied molecular orbital （HOMO）–the lowest unoccupied molecular orbital （LUMO） gaps are calculated to analyze the stability of the cluster. The structures of Os14 and Os18 clusters are based on a close-packed hexagonal structure, and they have maximum stabilities, so n=14, 18 are the magic numbers. The 5d electrons play a dominant role in the chemical reaction of Osn clusters. The magnetic moments of Osn clusters are quenched around n=12, and when n=18～22 the value approximates to zero, due to the difference of electron transfer.
基金supported by the National Natural Science Foundation of China under Grant Nos.11175093, 11222545, 11435006 and 11375092by the Specialized Research Fund for the Doctoral Program of Higher Education under Grant No. 20124306110001
文摘The validity of the cosmic distance-duality （DD） relation is investigated by using 91 measure- ments of the gas mass fraction of galaxy clusters recently reported by the Atacama Cosmology Telescope （ACT） and the luminosity distance from the Union2.1 type Ia supernova （SNIa） sample independent of any cosmological models and the value of the Hubble constant. We consider four different approaches to derive the gas mass function and two different parameterizations of the DD relation, and find that they have very slight influences on the DD relation test and the relation is valid at the la confidence level. We also discuss the constraints on a andβ, which represent the effects of the shapes and colors of the light curves of SNIa, respectively. Our results on a and β are different from those obtained from the ACDM model and the galaxy cluster plus SNIa data.
基金supported by the National Natural Science Foundation of China(Grant No. 11073023)the National Basic Research Program of China (973 ProgramGrant No.2009CB24901)
文摘We study the statistics of large-separation multiply-imaged quasars lensed by clusters of galaxies. In particular, we examine how the observed brightest cluster galaxies （BCGs） affect the predicted numbers of wide-separation lenses. We model the lens as an NFW-profiled dark matter halo with a truncated singular isothermal sphere to represent the BCG in its center. We mainly make predictions for the Sloan Digital Sky Survey Quasar Lens Search （SQLS） sample from the Data Release 5 （DRS） in two standard ACDM cosmological models： a model with matter density ΩM = 0.3 and δ8 = 0.9, as is usually adopted in the literature （ACDM1）, and a model suggested by the WMAP seven-year （WMAPT） data with ΩM = 0.266 and δ8 = 0.801. We also study the lensing properties for the WMAP3 cosmology in order to compare with the previous work. We find that BCGs in the centers of clusters significantly enhance the lensing efficiency by a factor of 2 - 3 compared with that of NFW-profiled pure dark matter halos. In addition, the dependence of mass ratios of BCGs to their host halos on the host halo masses reduces the lensing rate by - 20% from assuming a constant ratio as in previous studies, but considering the evolution of this ratio with redshift out to z - 1 would reduce it by - 3%. Moreover, we predict that the numbers of lensed quasars with image separations larger than 10″ in the statistical sample of SQLS from DR5 are 1.22 and 0.47, respectively for ACDM1 and WMAP7 and 0.73 and 0.33 for separations between 10″ and 20″, which are consistent with the only observed cluster lens with such a large separation in the complete SQLS sample.
基金the National Natural Science Foundationof China, under Grant 19725311, and the Ministry of Science and Technology of China, un
文摘The truncated isothermal sphere (TIS) model has been recently suggested as an alternative for virialized dark halos (Shapiro et al. 1999). Both its profound theoretical motivation and its successful explanations for the galactic rotation curves and the gravitational scaling laws of clusters indicate that the TIS model is a promising candidate among other prevailing models such as the NFW profile and the Burkert profile. This promotes us to re-examine the universality of the TIS model on cluster scales from a different angle. Using an ensemble of X-ray surface brightness profiles of 45 clusters, we test the goodness of fit of the TIS predicted gas distributions to the X-ray data under the assumption of isothermal, hydrostatic equilibrium. Unlike the conventional B model or the NFW/Burkert profile, for which about half of the clusters have the reduced X2 values smaller than 2, the TIS model fails in the fitting of the X-ray surface brightness profiles of clusters in the sense that 38 out of the 45 clusters show X2 > 2. This may constitute a challenge for the universality of the TIS model unless the present analysis is seriously contaminated by other uncertainties including the negligence of non-gravitational heating processes and the unconventional sampling of the X-ray data.
基金supported by the National Natural Science Foundation of China(Nos.21973063,21773160)。
文摘In this work,we investigate the performance of various equation-of-motion/linear-response coupled cluster(EOM/LR-CC)methods with an approximate treatment for triples on excitation energies(EEs)by comparing with EOM-CCSDT(SDT=single,double,triple excitations)results.The focus of this work is on singly-excited states with percentages of the single excitation part(R_(1),%)from CC3 between 50%and 80%,i.e.,excited states with a pronounced double excitation character.CC3 is shown to provide EEs that agree well with EOM-CCSDT results for such excited states.Moreover,reliable EEs can be obtained with EOM-CCSD(T)(a)^(*) and CCSDR(3)for excited states with R1 from CC3 larger than 80%.As for singly-excited states with R1 from CC3 between 80%and 50%,EEs with EOM-CCSD^(*),CCSDR(T)andδ-CR-EOM-CC(2,3)-D agree reasonably well with those of EOM-CCSDT.However,it is too costly to choose a proper method for singly-excited states based on R_(1) of CC3 since CC3 is a rather expensive method.On the other hand,our results show that difference between EEs with EOM-CCSD and EOM-CCSD(T)(a)*[ΔE_((T)(a)*)]correlates well with R1 from CC3 andΔE_((T)(a)*)is about 0.25 eV when R_(1)(CC3)is 80%.Appropriate methods to obtain reasonable EEs for singly-excited state can be chosen based on whetherΔE_((T)(a)*)is larger than 0.25 eV.
基金Project partly supported by the National Natural Science Foundation of Chinathe Ministry of Science and Technology of China(Grant No 2006CB921302)+2 种基金the EC Project OFSPIN (Grant No NMP3-CT-2006-033370)the Austrian Science Fund (GrantNo FWF P18551-N16)the Eurasia Pacific Uninet
文摘The one-electron spectral function of a frustrated Hubbard chain is computed by making use of the cluster perturbation theory. The spectral weight we found turns out to be strongly dependent on the frustrating next-nearest-neighbor hopping t′. A frustration induced pseudogap arises when the system evolves from a gapful Mott insulator to a gapless conductor for an intermediate value of the frustration parameter ｜t′｜. Furthermore, the opening of a pseudogap in the density of states already in the metallic side leads to a continuous opening of the true gap in the insulator. For the hole-doped case, the pseudogap is pinned at the Fermi energy, while the Mott gap is shifted in energy with increasing Hubbard interaction U. The separation of the pseudogap and Mort gap in the hole-doped system demonstrates the validity of the existence of a pseudogap.
基金Supported by the National Natural Science Foundation of China.
文摘We consider using future redshift surveys with the Large Sky Area Multi-Object Fiber Spectroscopic Telescope （LAMOST） to constrain the equation of state of dark energy w. We analyze the Alcock ＆ Paczynski （AP） effect imprinted on the two-point correlation function of galaxies in redshift space. The Fisher matrix analysis is applied to estimate the expected error bounds of w0 and wα from galaxy redshift surveys, w0 and wα being the two parameters in the equation of state parametrization w（z） = w0 ＋ wαz/（1 ＋ z）. Strong degeneracies between w0 and wα are found. The direction of the degeneracy in w0 - wα plane, however, rotates counter-clockwise as the redshift increases. LAMOST can potentially contribute in the redshift range up to 0.5. In combination with other high redshift surveys, such as the proposed Kilo-Aperture Optical Spectrograph project （KAOS）, the joint constraint derived from galaxy surveys at different redshift ranges is likely to efficiently break the degeneracy of w0 and wα. We do not anticipate that the nature of dark energy can be well constrained with LAMOST alone, but it may help to reduce the error bounds expected from other observations, such as the Supernova/Acceleration Probe （SNAP）.
基金ProjectsupportedbytheNationalNaturalScienceFoundationofChina (No .2 0 0 73 0 2 0 )
文摘Within the localized molecular orbital description,the intra- and interorbital pair correlation energies calculated with the coupled cluster doubles (CCD) theory have been obtained for methane,ethane,propane,butane,isobutane,pentane, isopentane and neopentane using the 6-31G * basis set. The results showed the quantitative transferability of pair correlation energies and gross orbital correlation energies within this series of molecules. Based on the gross orbital correlation energies of five sample alkanes (butane,isobutane,pentane,isopentane and neopentane),we have derived a simple linear relationship to estimate the CCD correlation energy for an arbitrary large alkane. The correlation energy predicted by this simple relationship remarkably recovers more than 98.9% of the exact CCD correlation energy for a number of alkanes containing six to eight carbon atoms. The relative stability of less branched isomers can be correctly predicted.
