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Density-functional formula for strongly correlated systems

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Progress in Natural Science:Materials International 2005年第5期15卷 395-401页

作者： WANG Huaiyu1*, HAN Rushan2.and CHEN Nanxian1(1. Department of physics, Tsinghua university, {2. 100084, china 2. Department of physics, peking university, beijing 100871, china) Department of physics Tsinghua University Beijing 100084 China Department of physics Peking University Beijing 100871 China

Density functional method is applied for strongly correlated systems. Based on the assumption that the systems are composed of electrons in singly-occupied orbitals and those in doubly-occupied orbitals, a set of self-consistent equations are obtained by standard variation procedure. The equations consist of two parts. One part is to solve the wave functions of the electrons in singly-occupied orbitals and the other is to solve the wave functions of the electrons in doubly-occupied orbitals. The physical meanings of the terms appearing in the equations are discussed.

关键词： density-functional theory strongly correlated systems doubly-occupied orbital two-particle wave function self-consistent equations.

Electronic structure and magnetism of R(Fe,Si)_(12. (R=Y,Nd)

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Science china(physics,Mechanics & Astronomy) 2006年第2期49卷 195-202页

作者： SUN Guang’ai1, CHEN Bo1, DU Honglin2. FAN Zhijian1, GAO Tao3.& QI Xinhua3.. Institute of Nuclear physics and Chemistry, china Academy of Engineering physics, Mianyang 62.900, china 2. Department of physics, peking university, beijing 100871, china 3. Institute of Atomic and Molecular physics, Sichuan university, Chengdu 610065, china Institute of Nuclear physics and Chemistry China Academy of Engineering Physics Mianyang China Department of physics Peking university Beijing China Institute of Atomic and Molecular physics Sichuan University Chengdu China

The newly developed full-potential linearized augmented plane wave (LAPW) and local orbitals (lo) based on standard APW methods are briefly introduced, and the structure and magnetic properties of R(Fe, Si)12.compounds (R = Y, Nd) are calculated using the method. The distribution of Si at different sites is analyzed based on total energy of one crystal unit with structure having been optimized. The characters of magnetic mo-ments, total density of states (TDOS) and partial density of states (PDOS) for different crystal sites Si occupies are obtained and analyzed. The results show that the total mag-netic moments of RFe10Si2.(R = Y, Nd) are larger than those of RFe10M2.(M = Ti, V, Cr, Mn, Mo and W) and the hybridization mechanism is seen as follows. Si(8j) reduce the mag-netic moments of Fe at three sites, however, Si(8f) mainly reduce the magnetic moments of Fe(8i) and Fe(8j) atoms. The Curie temperature is markedly enhanced by the introduc-tion of Si atoms according to spin fluctuation of DOS at Fermi level.

关键词： (L)APW+lo method R(Fe Si)12.R = Y Nd) magnetic moment Density of state.

Kinetic characteristics of continuous flow polymerase chain reaction chip: A numerical investigation

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Science china(Technological Sciences) 2010年第7期53卷 1967-1972页

作者： WANG ShiYing1 & WANG Wei2.3.1 School of physics, peking university,{2., china 2.Institute of Microelectronics, peking university,{2., china 3.National Key Laboratory of Science and Technology on Micro/Nano Fabrication,{2., china School of physics Peking University Beijing China Institute of Microelectronics Peking University Beijing China National Key Laboratory of Science and Technology on Micro/Nano Fabrication Beijing China

Continuous flow PCR (polymerase chain reaction) chip holds impressive advantages compared to micro chamber PCR chip. In order to have better understanding of kinetic characteristics of continuous flow PCR chip, a comprehensive mathematical model is presented in this paper, including melting, annealing and extension phases of a typical PCR process which has the essence of a convection-diffusion-reaction system. Using this model, we can simulate the PCR process in series of reaction cycles. Numerical results show that the average sample velocity plays a significant role in affecting the amplification efficiency. Also, appropriate combination of the PCR mixture is important for high-quality DNA amplification. Giving a large initial DNA concentration range, the continuous flow PCR scheme holds excellent real-time detection ability theoretically. The present numerical model bridges the temperature distribution to the real DNA amplification, and thereby is able to successfully predict continuous flow PCR properties which are important for the chip design.

关键词： continuous flow PCR chip numerical simulation convection-diffusion-reaction system

THE PHYSICAL ENTROPY OF SINGLE CONSERVATION LAWS

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Journal of Computational Mathematics 1998年第5期16卷 437-444页

作者： (Department of Mathematics, peking university, beijing 100871,{2.) 北京大学数学系北京

By means of the comparisons with the formulas in statistical mechanics and thermodynamics, in this paper it is demonstrated that for the single conservation law partial derivative(t)u + partial derivative(x)f(u) = 0, if the flux function f(u) is convex (or concave), then, the physical entropy is S = -f(u); Furthermore, if we assume this result can be generalized to any f(u) with two order continuous derivative, from the thermodynamical principle that the local entropy production must be non-negative, one entropy inequality is derived, by which the O.A. Olejnik's famous E- condition can be explained successfully in physics.

关键词： conservation laws entropy entropy production

A novel endorectal RF coil for high resolution MRI and spectroscopy of the prostate

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Progress in Natural Science:Materials International 2005年第5期15卷 472-476页

作者： ZHANG Hongjie 1,2. SONG Xiaoyu1, WANG Xiaoying3. XU Pingfang1 and BAO Shanglian1*(1. beijing Key Laboratory of Medical physics & Engineering,{2., beijing 100871, china 2. Navy General Hospital, beijing 10003., china 3.{2. First Hospital, beijing 10003., china) beijing Key Laboratory of Medical physics & Engineering Peking University Beijing 100871 China Navy General Hospital Beijing 100037 China peking university First Hospital Beijing 100034 China

The diagnosis of prostate diseases by magnetic resonance imaging (MRI) in vivo is sometimes difficult for the lower signal to noise ratio (SNR). To increase the SNR of the prostate image, we designed a RF coil that can be inserted into rectum and was named endorectal coil. The properties of RF coil were evaluated using a network analyzer. Moreover the images and spectroscopy of a special phantom were acquired and the results were compared to those of the commercial TORSO coil (G.E. Medical Systems, USA). Our coil gave a significantly higher SNR at the region of interest (ROI). The achieved high local SNR and resulting high spatial resolution would add more anatomic and biochemical information to the diagnosis of prostate diseases.

关键词： MRI RF coil endorectal coil.

Probability parametric imaging with DCE-MRI data to identify prostate cancer in the peripheral zone

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Progress in Natural Science:Materials International 2006年第9期16卷 948-953页

作者： HUANG Xinrui, WANG Qiang, XU Yufeng, WANG Xiaoying and BAO Shanglian ( The Key Laboratory of Medical physics and Engineering, peking university,{2.,{3. The Medical School of peking university, beijing 100083.{3. 3. The First Hospital of peking university, beijing 10003.,{3.) Key Laboratory of Medical physics and Engineering Peking University Beijing 100871 China Medical School of peking university Beijing 100083 China First Hospital of peking university Beijing 100034 China

To quantitatively analyze prostate dynamic contrast-enhanced magnetic resonance images (DCE-MRI), a retrospective study was carried out to construct a mathematical model to predict whether a lesion is cancerous or not. With known diagnosis of 52.re-gions-of-interest (10 malignant, 2. benign and 16 normal) in peripheral zone (PZ) of prostate from 18 patients undergoing needle biopsy and 8 normal volunteers, we combined feature parameters (k1, k2.and tp) from the linear-slope model with logistic regression to determine the statistical probability model. Prostate cancerous probability maps were derived using the model on each subject to examine the correlation between the model-based prediction and the known diagnosis. Compared the model prediction results of 52.regions-of-interest with the histopathologic results, the total agreement rate was 90.4 % ; the agreement rate was 60 % for the malignant and 97. 6 % for the nonmalignant. The diagnostic results only referencing the probability maps by two radiologists showed a high agreement in tissue characteristics and lesion location with the combining results from other diagnostic techniques such as PSA (prostate specific antigen) level and MRS (magnetic resonance spectroscopy) .

关键词： time-intensity curve prostate DCE-MRI logistic regression probability parametric image.

A general information theoretical proof for the second law of thermodynamics

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Science china(physics,Mechanics & Astronomy) 2008年第7期51卷 813-816页

作者： ZHANG QiRen Department of Technical physics, peking university,{2.,{3. Department of Technical physics Peking University Beijing China

It is shown that the conservation and the non-additivity of the information, together with the additivity of the entropy, make the entropy increase in an isolated system. The collapse of the entangled quantum state offers an example of the information non-additivity. Nevertheless, the non-additivity of information is also true in other fields in which the interaction information is important. Examples are classical statistical mechanics, social statistics and financial processes. The second law of thermodynamics is thus proven in its most general form. It is exactly true not only in quantum and classical physics but also in other processes in which the information is conservative and non-additive.

关键词： information conservation non-additivity of information entropy increase

|m| Partial wave treatment for two-dimensional Coulomb-scattering and Regge pole

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Science china(physics,Mechanics & Astronomy) 2004年第6期47卷 676-684页

作者： WANG Jing & ZENG Jinyan Department of physics,Tsinghua university,{2. 100084,{3. School of physics,peking university,{2. 100871,{3. Department of physics Tsinghua University Beijing 100084 China School of physics Peking University Beijing 100871 China

The symmetry and |m| partial-wave analysis for two-dimensional (2.) Coulomb-scattering is investigated. As a function of energyE, the |m| partial-wave scattering amplitudef |m|(θ) is analytically continuated to the, negativeE (complexk) plane, and it is found that the bound state energy eigenvalues (E<0) are just located at the poles off |m|(θ) on the positive imaginaryk axis as is expected. In addition, as a function of |m|,f |m|(θ) is analytically continuated to the complex |m| plane, the bound state energy eigenvalues are just located at the poles off |m|(θ) on the positive real |m| axis.

关键词： two-dimensional Coulomb scattering, |m| partial-wave, Regge pole.

Petrogenesis of Songshugou dunite body in the Qinling orogenic belt, Central china: Constraints from geochemistry and melt inclusions

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Science china Earth Sciences 2005年第8期48卷 1146-1157页

作者： SU Li1,2. SONG Shuguang3.& ZHOU Dingwu1 1. Key Laboratory of Continental Dynamics of the Ministry of Education, Department of Geology, Northwestern university, Xi’an 710069, china 2. The Geological Lab Center, china university of Geosciences (beijing), beijing 100083. china 3. Key Laboratory of Orogenic Belts of the Ministry of Education, Department of Geology, peking university, beijing 100871, china Key Laboratory of Continental Dynamics of the Ministry of Education Department of Geology Northwestern University Xi’an China The Geological Lab Center China University of Geosciences (Beijing)Beijing China Key Laboratory of Orogenic Belts of the Ministry of Education Department of Geology Peking University Beijing China

The Songshugou dunite body, which occupies an area of about 2. km2. is the largest ultramafic massif in the eastern Qinling orogenic belt, Central china. The major compo-nent of this body is dunitic rocks including mylonitic dunite and coarse-grained dunite; they oc-cupy about 95 vol% of the total body. Petrography, mineral composition, major and trace ele-ments and primitive melt inclusions have been investigated in this paper; all revealed that this dunite body is the product of melt-rock interaction by porous percolation flow. In comparison with dunite sills or veins in harzburgite from the basal part of Oman ophiolite, this dunite body is characterized by lower contents of Al2.3. CaO and HREE but higher content of highly incom-patible elements and Zr and Hf. The LREE enriched patterns and primitive mantle normalized spidergrams of trace elements are also different from the Oman dunite. Combining with melt in-clusions observed in olivines, we conclude that this dunite body is the product of large- scale porous percolation flow of high-MgO melts within depleted mantle peridotites. The high-MgO magma, in essence, was most probably produced at the hot head of an upwelling mantle plume. The occurrence of the Songshugou dunite body is closely associated with the activity of mantle super-plume in Neo-Proterozoic era in the Yangtze Craton.

关键词： Songshugou dunite body, geochemistry, melt inclusion, mantle plume, Qinling orogenic belt.