The electronic transport properties of oligoacenes sandwiched between two Au（111） surfaces with serial and parrallel configurations were investigeted by using a fully self-consistent nonequilibrium Green＇s function...The electronic transport properties of oligoacenes sandwiched between two Au（111） surfaces with serial and parrallel configurations were investigeted by using a fully self-consistent nonequilibrium Green＇s function method combined with density functional calculations. This theoretical results show that the conductivity of oligoacenes with both sandwiched configurations at low bias voltage is mainly determined by the tail of the transmission peak from the perturbed highest occupied molecular orbital. When the molecular length increases, the zero-bias voltage conductance G（0） of oligoacenes with serial configuration neither follows Magoga＇s exponential law nor displays the even-odd oscillation effect, while the G（O） of the oligoacenes sandwiched with parallel configuration monotonically increases. The reduction of energy gaps, the alignment of the Fermi level, and the spatial distribution of the perturbed molecular orbitals are used to self-consistently explore the transport mechanism through oligoacenes.展开更多
Spin-wave theory is used to study magnetic properties of ferromagnetic double layers with a ferrimagnetic interlayer coupling at zero temperature. The spin-wave spectra and four sublattices magnetizations and internal...Spin-wave theory is used to study magnetic properties of ferromagnetic double layers with a ferrimagnetic interlayer coupling at zero temperature. The spin-wave spectra and four sublattices magnetizations and internal energy are calculated by employing retarded Green function technique. The sublattice magnetizations at ground state are smaller than their classical values, owing to the zero-point quantum fluctuations of the spins.展开更多
For a sparse non-singular matrix A, generally A- 1 is a dense matrix. However, for a class of matrices, A-1 can be a matrix with off-diagonal decay properties, i.e., ｜Aij^-1｜ decays fast to 0 with respect to the inc...For a sparse non-singular matrix A, generally A- 1 is a dense matrix. However, for a class of matrices, A-1 can be a matrix with off-diagonal decay properties, i.e., ｜Aij^-1｜ decays fast to 0 with respect to the increase of a properly defined distance between i and j. Here we consider the off-diagonal decay properties of discretized Green＇s functions for SchrSdinger type operators. We provide decay estimates for discretized Green＇s functions obtained from the finite difference discretization, and from a variant of the pseudo-spectral discretization. The asymptotic decay rate in our estimate is independent of the domain size and of the discretization parameter. We verify the decay estimate with numerical results for one-dimensional Schr6dinger type operators.展开更多
The influence of short-range correlations in nuclei was investigated with realistic nuclear force. The nucleon-nucleon interaction was renormalized with Vlowk technique and applied to the Green's function calculat...The influence of short-range correlations in nuclei was investigated with realistic nuclear force. The nucleon-nucleon interaction was renormalized with Vlowk technique and applied to the Green's function calculations. The Dyson equation was reformulated with algebraic diagrammatic constructions. We also analyzed the binding energy of 4He, calculated with chiral potential and CD-Bonn potential. The properties of Green's function with realistic nuclear forces are also discussed.展开更多
基金ACKNOWLEDGMENTS We thank Professor Wan-zhen Liang for helpful discussion. This work was completed in her group. This work was supported by the National Natural Science Foundation of China （No.20773112 and No.10674121）, the National Key Basic Research Program （No.2006CB922000）, the Science and Technological Fund of Anhui Province for Outstanding Youth （No.08040106833）, the USTC-HP HPC project, and the SCCAS and Shanghai Supercomputer Center.
文摘The electronic transport properties of oligoacenes sandwiched between two Au（111） surfaces with serial and parrallel configurations were investigeted by using a fully self-consistent nonequilibrium Green＇s function method combined with density functional calculations. This theoretical results show that the conductivity of oligoacenes with both sandwiched configurations at low bias voltage is mainly determined by the tail of the transmission peak from the perturbed highest occupied molecular orbital. When the molecular length increases, the zero-bias voltage conductance G（0） of oligoacenes with serial configuration neither follows Magoga＇s exponential law nor displays the even-odd oscillation effect, while the G（O） of the oligoacenes sandwiched with parallel configuration monotonically increases. The reduction of energy gaps, the alignment of the Fermi level, and the spatial distribution of the perturbed molecular orbitals are used to self-consistently explore the transport mechanism through oligoacenes.
基金supported by the Natural Science Foundation of Liaoning Province under Grant No.20041021the Scientific Foundation of the Educational Department of Liaoning Province under Grant Nos.2004C006 and 20060638the Postdoctoral Foundation of Shenyang University of Technology
文摘Spin-wave theory is used to study magnetic properties of ferromagnetic double layers with a ferrimagnetic interlayer coupling at zero temperature. The spin-wave spectra and four sublattices magnetizations and internal energy are calculated by employing retarded Green function technique. The sublattice magnetizations at ground state are smaller than their classical values, owing to the zero-point quantum fluctuations of the spins.
基金supported by Laboratory Directed Research and Development Funding from Berkeley Labprovided by the Director,Office of Science,of the US Department of Energy(Grant No.DE-AC02-05CH11231)+3 种基金the Alfred P Sloan Foundationthe DOE Scientific Discovery through the Advanced Computing Programthe DOE Center for Applied Mathematics for Energy Research Applications Programthe National Science Foundation of USA(Grant Nos.DMS-1312659 and DMS-1454939)
文摘For a sparse non-singular matrix A, generally A- 1 is a dense matrix. However, for a class of matrices, A-1 can be a matrix with off-diagonal decay properties, i.e., ｜Aij^-1｜ decays fast to 0 with respect to the increase of a properly defined distance between i and j. Here we consider the off-diagonal decay properties of discretized Green＇s functions for SchrSdinger type operators. We provide decay estimates for discretized Green＇s functions obtained from the finite difference discretization, and from a variant of the pseudo-spectral discretization. The asymptotic decay rate in our estimate is independent of the domain size and of the discretization parameter. We verify the decay estimate with numerical results for one-dimensional Schr6dinger type operators.
基金supported by the National Key Basic Research Program of China(Grant No.2013CB834402)the National Natural Science Foundation of China(Grant Nos.11235001,11320101004 and 11575007)
文摘The influence of short-range correlations in nuclei was investigated with realistic nuclear force. The nucleon-nucleon interaction was renormalized with Vlowk technique and applied to the Green's function calculations. The Dyson equation was reformulated with algebraic diagrammatic constructions. We also analyzed the binding energy of 4He, calculated with chiral potential and CD-Bonn potential. The properties of Green's function with realistic nuclear forces are also discussed.
