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A modified multi-reference second order perturbation theory

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中国科学：化学英文版 2010年第4期53卷 933-939页

作者： LI AnYang1, HAN Huixian2. SUO BingBing3. WANG YuBin3.& WEN ZhenYi3.1Institute of Computational Chemistry, Chongqing university of Post and Telecommunications, Chongqing 400065, China 2.epartment of physics,{2., xi’ an {3., China 3.nstitute of modern physics,{2., xi’ an {3., China Institute of Computational Chemistry Chongqing University of Post and Telecommunications Chongqing China Department of physics Northwest University Xi’ an China Institute of modern physics Northwest University Xi’ an China

A new scheme with extended model space is proposed to improve the calculation of multi-reference second order perturbation theory (MRPT2.. The new scheme preserves the concise code structure of the original program, and avoids intruder states in constructions of the potential energy surface, which is confirmed by a series of comparable calculations. The new MRPT2.program is an available tool for the research of molecular excited states and electronic spectrum.

关键词： perturbation theory multi-reference intruder state

Pairwise entanglement and local polarization of Heisenberg model

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Science China(physics,Mechanics & Astronomy) 2008年第10期51卷 1515-1522页

作者： xi xiaoQiang1,2. ZHANG Tao{2. YUE RuiHong{2.4 & LIU WuMing2.1 Department of Applied Mathematics and physics, xi’an Institute of Post and Telecommunications, xi’an 710061, China 2.Beijing National Laboratory for Condensed Matter physics, Institute of physics, Chinese Academy of Sciences, Beijing 100080, China {2.Institute of {{2. physics,{12., xi’an 710069, China 4 Department of physics, Ningbo university, Ningbo {2.52.1, China Department of Applied Mathematics and physics Xi’an Institute of Post and Telecommunications Xi’an China Beijing National Laboratory for Condensed Matter physics Institute of Physics Chinese Academy of Sciences Beijing China Institute of modern physics Northwest University Xi’an China Department of physics Ningbo University Ningbo China

The characteristics of pairwise entanglement and local polarization (LP) are dis-cussed by studying the ground state (states) of the Heisenberg XX model. The re-sults show that: the ground state (states) is (are) composed of the micro states with the minimal polarization (0 for even qubit and 1/2.for odd qubit); LP and the prob-ability of the micro state have an intimate relation, i.e. the stronger the LP, the smaller the probability, and the same LP corresponds to the same probability; the pairwise entanglement of the ground state is the biggest in all eigenvectors. It is found that the pairwise entanglement is decreased by the state degeneracy and the system size. The concurrence approaches a fixed value of about 0.3.12.(for odd-qubit chain) or 0.3.91 (for even-qubit chain) if the qubit number is large enough.

关键词： Heisenberg XX model local polarization pairwise entanglement

X-ray spectra induced in highly charged 40Ar^q+ interacting with Au surface

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Science China(physics,Mechanics & Astronomy) 2006年第2期49卷 203-212页

作者： ZHANG xiao’an1,2. xiAO Guoqing1, YANG Zhihu1, CHEN ximeng3. ZHAO Yongtao1, LI Fuli4, ZHANG Yinping1, CUI Ying3. ZHANG Hongqiang3. XU Xu3. SHAO Jianxiong3.& ZHAN Wenlong11. Institute of modern physics, Chinese Academy of Sciences, Lanzhou 73.000, China 2. Department of physics, xianyang Normal {3., xianyang 712.00, China 3. Department of modern physics, Lanzhou {3., Lanzhou 73.000, China 4. Department of Applied physics, xi’an Jiaotong {3., xi’an 710049, China Institute of modern physics Chinese Academy of Sciences Lanzhou China Department of physics Xianyang Normal University Xianyang China Department of modern physics Lanzhou University Lanzhou China Department of Applied physics Xi’an Jiaotong University Xi’an China

By use of optical spectrum technology, the spectra of X-ray induced by highly charged 40Arq+ ions interacting with Au surface have been studied. The results show that the argon Kα X-ray were emitted from the hollow atoms formed below the surface. There is a process of multi-electron exciting in neutralization of the Ar16+ion, with electronic con-figuration 1s2.in its ground state below the solid surface. The yield of the projectile Kα X-ray is related to its initial electronic configuration, and the yield of the target X-ray is related to the projectile kinetic energy.

关键词： highly charged ion hollow multi-electron excitation X- ray.

A study of two-dimensional magnetic polaron

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Science China(physics,Mechanics & Astronomy) 2006年第4期49卷 421-429页

作者： LIU Tao1, ZHANG Huaihong1, FENG Mang1,2.& WANG Kelin1,3.1. School of Science, Southwest university of Science and Technology, Mianyang 62.010, China 2. Wuhan Institute of {2. and Mathematics, Chinese Academy of Sciences, Wuhan 43.070, China 3. Department of {2. {2., university of Science and Technology of China, Hefei 2.0}02., China School of Science Southwest University of Science and Technology Mianyang China Wuhan Institute of physics and Mathematics Chinese Academy of Sciences Wuhan China Department of modern physics University of Science and Technology of China Hefei China

By using the variational method and anneal simulation, we study in this paper the self-trapped magnetic polaron (STMP) in two-dimensional anti-ferromagnetic material and the bound magnetic polaron (BMP) in ferromagnetic material. Schwinger angular momentum theory is applied to changing the problem into a coupling problem of carriers and two types of Bosons. Our calculation shows that there are single-peak and multi-peak structures in the two-dimensional STMP. For the ferromagnetic material, the properties of the two-dimensional BMP are almost the same as that in one-dimensional case; but for the anti-ferromagnetic material, the two-dimensional STMP structure is much richer than the one-dimensional case.

关键词： self-trapped magnetic polaron, bound magnetic polaron, impurity potential, anti-ferromagnet.

Proton induced X-ray emission (PIXE) analysis of sources of porcelain body of Ru Guan and Jun Guan porcelains

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Science China(physics,Mechanics & Astronomy) 2006年第4期49卷 411-420页

作者： LI Guoxia1, ZHAO Weijuan1, LI Rongwu2. SUN Hongwei1, GUO Min1, WANG Yanfang1, LIU Hui1, ZHAO Qingyun3. SUN xinmin3. ZHAO Wenjun3.& CHENG Huansheng4 1. Faculty of Physical Engineering, Zhengzhou university, Zhengzhou 450052. China 2. Department of physics, Beijing Normal university, Beijing 100875, China 3. Institute of Cultural Relic and Archaeology of Henan Province, Zhengzhou 450000, China 4. Institute of {3. physics, Fudan university, Shanghai 2.043., China Faculty of Physical Engineering Zhengzhou University Zhengzhou China Department of physics Beijing Normal University Beijing China Institute of Cultural Relic and Archaeology of Henan Province Zhengzhou China Institute of modern physics Fudan University Shanghai China

3. samples of Ru Guan porcelain body and 50 samples of Jun Guan porcelain body (both kinds being in different body colors) were selected with the purpose of finding out the source of raw materials and their classification relationship so as to search for ways of non-destructive discrimination. Proton induced X-ray emission (PIXE) has been applied to these samples to determine their chemical elements. The data of seven major chemical elements collected from these samples were further studied through fuzzy cluster analysis. Results indicate that the origin of raw materials of Jun Guan porcelain body samples is comparatively more concentrated in certain places, while that of Ru Guan porcelain body samples is scattered about. The places of origin of raw materials of the majority of Ru Guan and Jun Guan porcelain body samples have something in common, but some differences still exist. It might be an important way for non-destructive discrimination among Ru Guan and Jun Guan porcelains by combining PIXE with fuzzy cluster analysis.

关键词： Ru Guan and Jun Guan porcelain, source of porcelain body, PIXE, fuzzy cluster analysis, non-destructive discrimination.

Main chemical ingredients of the celadon glaze from Qingliangsi kiln and Zhanggongxiang kiln

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Science China(physics,Mechanics & Astronomy) 2006年第4期49卷 487-495页

作者： ZHAO Weijuan1, LU xiaoke1, LI Guoxia1, GUO Min1, xiE Jianzhong1, GAO Zhengyao1, SUN xinmin2. GUO Musen2. CHENG Huansheng3.& ZHANG Bin3.1. Faculty of Physical Engineering, Zhengzhou university, Zhengzhou 450052. China 2. Research Institute of Cultural Relic and Archaeology, Henan Province, Zhengzhou 450004, China 3. Research Institute of modern {2., Fudan university, Shanghai 2.043., China Faculty of Physical Engineering Zhengzhou University Zhengzhou China Research Institute of Cultural Relic and Archaeology Zhengzhou China Research Institute of modern physics Fudan University Shanghai China

The proton induced X-ray emission (PIXE) is used to determine the chemical ingredients of seven main elements in the samples of Ru Guan porcelain glazes and Ru Civil porcelain from Qingliangsi kiln in Baofeng County and the samples of celadon glaze from Zhanggongxiang kiln in Ruzhou City. The PIXE data are then analyzed by scatter analysis and fuzzy cluster method for determining their classification and provenance. The results show that there are obvious differences between the ingredients of glaze material of Ru Guan porcelain and Ru Civil porcelain from Qingliangsi kiln, of which the former ingredients are stable and its source is localized, and that the sources and ingredients of the glaze of Ru Guan porcelain and those of celadon glaze from Zhanggongxiang kiln are not wholly the same, of which the latter sources are much scattering.

关键词： Zhanggongxiang kiln, Qingliangsi kiln, the source of raw material, the proton induced X-ray emission.

Effect of excess Y_2._3.addition on the physical properties of melt processed YBCO bulks

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Science China(physics,Mechanics & Astronomy) 2004年第1期47卷 17-23页

作者： YANG Wanmin1,2.3. ZHOU Lian2. FENG Yong2. ZHANG Pingxiang2. WU Minzhi3.& W. GAWALEK3.1. Department of physics, Shaanxi Normal university, xi抋n 710062. China 2. {2. Institute for Nonferrous Metal Research. xi抋n 710016, China 3. Institute fur Physikalische Hochtechnologie e.V(IPHT), Jena, Germany Correspondence should be addressed to Yang Wanmin (email: wm-yang@***) Received June 2., 2.03 Department of physics Shaanxi Normal University Xi’an China northwest Institute for Nonferrous Metal Research Xi’an China Institute fur Physikalische Hochtechnologie e.V (IPHT) Jena Germany

The YBCO superconductors with Y2.3.addition were prepared by a modified melt textured process and the effects of excess Y2.3.addition on the physical properties of melt textured YBCO have been investigated. It is found that the melt temperature of YBCO samples decreases drastically with the increasing Y2.3. and the maximum levitation forces are drastically different for samples with different Y2.3.addition. It is also found that the optimal Y2.3.addition to YBCO is about 10wt%. Considering the microstructure and the starting composition, the results are well discussed and interpreted.

关键词： YBCO superconductor, melt growth, Y2.3 addition, levitation force.

Accurate studies on the full vibrational energy spectra and molecular dissociation energies for some electronic states of N_(2.molecule

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Science China(physics,Mechanics & Astronomy) 2005年第4期48卷 385-398页

作者： REN Weiyi1,2. SUN Weiguo1, HOU Shilin3.& FENG Hao4 1. Institute of physics, College of Chemical Engineering, Sichuan {2., Chengdu 610065, China 2. Institute of Theoretical physics, xihua Normal {2., Nanchong 63.002. China 3. Department of physics, China Oceanography {2., Qingdao 2.6003. China 4. College of physics, Sichuan {2., Chengdu 610065, China Institute of physics College of Chemical Engineering Sichuan University Chengdu China Institute of Theoretical physics Xihua Normal University Nanchong China Department of physics China Oceanography University Qingdao China College of physics Sichuan University Chengdu China

It is usually very difficult to directly obtain molecular dissociation energy De and all accurate high-lying vibrational energies for most diatomic electronic states using modern experimental techniques or quantum theories, and it is also very difficult to give accurate analytical expression for diatomic molecular dissociation energy. This study proposes a new analytical formula for obtaining accurate molecular dissociation energy based on the LeRoy and Bernstein’s energy expression in dissociation limit. A set of full vibrational energy spectra for some electronic states of N2.molecule are studied using the algebraic method (AM) suggested recently, and the corresponding accurate molecular dissociation energies are evaluated using the proposed new formula and high-lying AM vibrational energies. The results show that the AM spectra and the new theoretical dissociation energies agree excellently with experimental data, and thereby providing a new physical approach to generating accurate dissociation energies for electronic states of diatomic molecules.

关键词： vibrational energy, dissociation energy, nitrogen molecule, algebraic method.

X-ray spectra induced by ^(12.)Xe^(q+) impacting the metal surface

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Science China(physics,Mechanics & Astronomy) 2008年第1期51卷 82-89页

作者： ZHANG xiaoAn 1,2.,xiAO GuoQing 1 ,YANG ZhiHu 1 ,CHEN xiMeng 3.,ZHAO YongTao 1 , LI FuLi 4 ,WANG Li 1,2.,CUI Ying 3.,ZHANG HongQiang 3.&ZHAN WenLong 1 1Institute of modern physics,Chinese Academy of Sciences,Lanzhou 73.000,China 2.epartment of physics,xianyang Normal {3.,xianyang 712.00,China 3.epartment of modern physics,Lanzhou {3.,Lanzhou 73.000,China 4Department of Applied physics,xi’an Jiaotong {3.,xi’an 710049,China Institute of modern physics Chinese Academy of Sciences Lanzhou China Department of physics Xianyang Normal University Xianyang China Department of modern physics Lanzhou University Lanzhou China Department of Applied physics Xi’an Jiaotong University China

Using the slow highly charged ions 12. Xe q+ (q=2.,2.,2.;initial kinetic T0≤4.65 keV/a.u.)to impact Au surface,the Au atomic Mαcharacteristic X-ray spectrum is *** result shows that as long as the charge state of projectile is high enough,the heavy atomic characteristic X-ray can be effectively excited even though the incident beam is very weak(nA magnitude),and the X-ray yield per ion is in the order of 10-8and increases with the kinetic energy and potential energy of *** measuring the Au Mα-X-ray spectra,Au atomic N-level lifetime is estimated at about 1.3.×10-18s based on Heisenberg uncertainty relation.

关键词： slow highly charged ions characteristic X-ray level lifetime