Pr^(3+)离子能级理论结果的参数拟合分析

稀土离子在激光材料和光通讯材料及器件中有着广泛的应用。这些应用对电子结构的计算和作用机制的分析提出了要求。通过对Pr3+离子的从头计算的理论能级和实验能级进行参数拟合和综合分析发现:可以结合相对论Coupled-Cluster理论和多体微扰理论,对不同参数的计算,主要考虑对此参数有重要贡献的机制,来实现稀土离子电子结构的有效计算。

Digitalized Accurate Modeling of SPCB with Multi-spiral Surface Based on CPC Algorithm

The main methods of the existing multi-spiral surface geometry modeling include spatial analytic geometry algorithms, graphical method, interpolation and approximation algorithms. However, there are some shortcomings in these modeling methods, such as large amount of calculation, complex process, visible errors, and so on. The above methods have, to some extent, restricted the design and manufacture of the premium and high-precision products with spiral surface considerably. This paper introduces the concepts of the spatially parallel coupling with multi-spiral surface and spatially parallel coupling body. The typical geometry and topological features of each spiral surface forming the multi-spiral surface body are determined, by using the extraction principle of datum point cluster, the algorithm of coupling point cluster by removing singular point, and the ＂spatially parallel coupling＂ principle based on the non-uniform B-spline for each spiral surface. The orientation and quantitative relationships of datum point cluster and coupling point cluster in Euclidean space are determined accurately and in digital description and expression, coupling coalescence of the surfaces with multi-coupling point clusters under the Pro/E environment. The digitally accurate modeling of spatially parallel coupling body with multi-spiral surface is realized. The smooth and fairing processing is done to the three-blade end-milling cutter＇s end section area by applying the principle of spatially parallel coupling with multi-spiral surface, and the alternative entity model is processed in the four axis machining center after the end mill is disposed. And the algorithm is verified and then applied effectively to the transition area among the multi-spiral surface. The proposed model and algorithms may be used in design and manufacture of the multi-spiral surface body products, as well as in solving essentially the problems of considerable modeling errors in computer graphics and engineering in multi-spiral surface＇s connection available with approximate methods or graphical methods.

Attributes-based person re-identification via CNNs with coupled clusters loss

Person re-identification(re-id)involves matching a person across nonoverlapping views,with different poses,illuminations and conditions.Visual attributes are understandable semantic information to help improve the issues including illumination changes,viewpoint variations and occlusions.This paper proposes an end-to-end framework of deep learning for attribute-based person re-id.In the feature representation stage of framework,the improved convolutional neural network(CNN)model is designed to leverage the information contained in automatically detected attributes and learned low-dimensional CNN features.Moreover,an attribute classifier is trained on separate data and includes its responses into the training process of our person re-id model.The coupled clusters loss function is used in the training stage of the framework,which enhances the discriminability of both types of features.The combined features are mapped into the Euclidean space.The L2 distance can be used to calculate the distance between any two pedestrians to determine whether they are the same.Extensive experiments validate the superiority and advantages of our proposed framework over state-of-the-art competitors on contemporary challenging person re-id datasets.

Parity Alternation of Silicon-doped Ternary Cationic Clusters HC_nSi_2^+(n=1～9)

Systematic study on the electronic/geometrical structures and the parity alternation effect of silicon-doped ternary cationic clusters HCnSi2＋（n = 1 ~9） have been carried out at the coupled cluster level. The ground-state （G-S） isomers of the clusters have been defined. The C, chains of the G-S isomers display polyacetylene-like structures. The even-n cations are more stable than the odd-n ones. Such a trend of even/odd alternation has been elaborated based on concepts of the bond character, atomic charge, incremental binding energy, ionization potential, proton affinity and fragmentation energies of the systems. The findings accord with the relative intensities of HC,,Si2＋ species recorded in the related mass spectrometric experiments.

Equation-of-motion/Linear-response Coupled Cluster Methods with an Approximate Treatment on Triples for Singly-excited States with Pronounced Double Excitation Character

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.

A Quick Estimate of the Correlation Energy for Alkanes

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.

Comparison of some multireference electronic structure methods in illustrative applications

The performances of several multireference electronic structure methods including complete active space self-consistent field (CASSCF)-based second-order perturbation theory (CASPT2), multireference configuration interaction with single and double excitations (MR-CISD), MR-CISD with the Davidson correction (MR-CISD+Q), and the CASSCF-based block-correlated coupled cluster method (CAS-BCCC4) we developed recently are compared by applying them to study several different chemical problems involving computation of ground state potential energy surfaces, the singlet-triplet gaps in diradicals, reaction barriers, and the excitation energies of low-lying excited states. Comparison with the results from other highly accurate theoretical methods or the available experimental data demonstrate that for all the problems studied, the overall performance of CAS-BCCC4 is competitive with that of MR-CISD+Q, and better than that of CASPT2 and MR-CISD methods. Thus the CAS-BCCC4 approach is expected to be a promising theoretical method for quantitative descriptions of the electronic structures of molecules with noticeable multireference character.

Analytical and Numerical Studies of Quantum Plateau State in One Alternating Heisenberg Chain

By using the coupled duster method and the numerical density matrix renormalization group method, we investigate the properties of the quantum plateau state in an alternating Heisenberg spin chain. In the absence of a magnetic field, the results obtained from the coupled cluster method and density matrix renormalization group method both show that the ground state of the aiternating chain is a gapped dimerized state when the parameter a exceeds a critical point ac. The value of the critical points can be determined precisely by a detailed investigation of the behavior of the spin gap. The system therefore possesses an m = 0 plateau state in the presence of a magnetic field When a 〉 ac. In addition to the m = 0 plateau state, the results of density matrix renormaiization group indicate that there is an m = 1/4 plateau state that occurs between two critical fields in the alternating chain if a 〉 1. The mechanism for the m = 1/4 plateau state and the critical behavior of the magnetization as one approaches this plateau state are also discussed.