For the ground state of the homogeneous electron gas (jellium), it is shown how the cumulant decomposition of the 2-matrix leads to the cumulant decomposition of the structure factors Sa,p(q) for the antiparallel (a) ...For the ground state of the homogeneous electron gas (jellium), it is shown how the cumulant decomposition of the 2-matrix leads to the cumulant decomposition of the structure factors Sa,p(q) for the antiparallel (a) and parallel (p) spin pairs and how it simultaneously allows one to derive the momentum distribution n(k), which is a one-body quantity [Phys. Rev. A 86, 012508 (2012)]. The small-q and large-q behavior of Sa,p(q), and their normalizations are derived and compared with the results of P. Gori-Giorgi et al. [Physica A 280, 199 (2000) and Phys. Rev. B 61, 7353 (2000)].展开更多
The non-spherical lowest-lying Lin(n=15–17)isomers were found with high symmetric compact structures,of which the stability was not rationalized in a previous report(J.Chem.Phys.1199444(2003)).Based on the newly prop...The non-spherical lowest-lying Lin(n=15–17)isomers were found with high symmetric compact structures,of which the stability was not rationalized in a previous report(J.Chem.Phys.1199444(2003)).Based on the newly proposed super-valence bond model,the three prolate lithium clusters can be viewed as magnetic superatomic molecules,which are composed by sharing valence electron pairs and nuclei between two superatom units,namely,Li10 or Li11,and thus their stability can be given a good understanding.Molecular orbital and chemical bonding analysis clearly reveal that the Lin(n=15–17)clusters with prolate shapes are magnetic superatomic molecules.Our work may aid in the developments of the cluster-assembled materials or superatom-bonds.展开更多
A transition or rare-earth metal is modeled as the atom immersed in a jellium at intermediate electron gas densities specified by? rs=4.0. The ground states of the spherical jellium atom are constructed based on the H...A transition or rare-earth metal is modeled as the atom immersed in a jellium at intermediate electron gas densities specified by? rs=4.0. The ground states of the spherical jellium atom are constructed based on the Hohenberg-Kohn-Sham density-functional formalism with the inclusion of electron-electron self-interaction corrections of Perdew and Zunger. Static and dynamic polarizabilities of the jellium atom are deduced using time-dependent linear response theory in a local density approximation as formulated by Stott and Zaremba. The calculation is extended to include the intervening elements In, Xe, Cs, and Ba. The calculation demonstrates how the Lindhard dielectric function can be modified to apply to non-simple metals treated in the jellium model.展开更多
文摘For the ground state of the homogeneous electron gas (jellium), it is shown how the cumulant decomposition of the 2-matrix leads to the cumulant decomposition of the structure factors Sa,p(q) for the antiparallel (a) and parallel (p) spin pairs and how it simultaneously allows one to derive the momentum distribution n(k), which is a one-body quantity [Phys. Rev. A 86, 012508 (2012)]. The small-q and large-q behavior of Sa,p(q), and their normalizations are derived and compared with the results of P. Gori-Giorgi et al. [Physica A 280, 199 (2000) and Phys. Rev. B 61, 7353 (2000)].
基金Project supported by the PhD Starting Fund of Guangdong Ocean University(Grant No.120702/R17077)the National Natural Science Foundation of China(Grant No.11704080).
文摘The non-spherical lowest-lying Lin(n=15–17)isomers were found with high symmetric compact structures,of which the stability was not rationalized in a previous report(J.Chem.Phys.1199444(2003)).Based on the newly proposed super-valence bond model,the three prolate lithium clusters can be viewed as magnetic superatomic molecules,which are composed by sharing valence electron pairs and nuclei between two superatom units,namely,Li10 or Li11,and thus their stability can be given a good understanding.Molecular orbital and chemical bonding analysis clearly reveal that the Lin(n=15–17)clusters with prolate shapes are magnetic superatomic molecules.Our work may aid in the developments of the cluster-assembled materials or superatom-bonds.
文摘A transition or rare-earth metal is modeled as the atom immersed in a jellium at intermediate electron gas densities specified by? rs=4.0. The ground states of the spherical jellium atom are constructed based on the Hohenberg-Kohn-Sham density-functional formalism with the inclusion of electron-electron self-interaction corrections of Perdew and Zunger. Static and dynamic polarizabilities of the jellium atom are deduced using time-dependent linear response theory in a local density approximation as formulated by Stott and Zaremba. The calculation is extended to include the intervening elements In, Xe, Cs, and Ba. The calculation demonstrates how the Lindhard dielectric function can be modified to apply to non-simple metals treated in the jellium model.
