Charge self-consistent dynamical mean field theory calculations incombination with linear combination of numerical atomic orbitalsframework based density functional theory

We present a formalism of charge self-consistent dynamical mean field theory(DMFT)in combination with densityfunctional theory(DFT)within the linear combination of numerical atomic orbitals(LCNAO)framework.We implementedthe charge self-consistent DFT+DMFT formalism by interfacing a full-potential all-electron DFT code with threehybridization expansion-based continuous-time quantum Monte Carlo impurity solvers.The benchmarks on several 3d,4fand 5f strongly correlated electron systems validated our formalism and implementation.Furthermore,within the LCANOframework,our formalism is general and the code architecture is extensible,so it can work as a bridge merging differentLCNAO DFT packages and impurity solvers to do charge self-consistent DFT+DMFT calculations.

Numerical Simulation of the Settling Flux of Biodeposition in a Bay with Cage Culture Through Similarity Theory and a Simplified Pollution Source

The settling flux of biodeposition affects the environmental quality of cage culture areas and determines their environmental carrying capacity.Simple and effective simulation of the settling flux of biodeposition is extremely important for determining the spatial distribution of biodeposition.Theoretically,biodeposition in cage culture areas without specific emission rules can be simplified as point source pollution.Fluent is a fluid simulation software that can simulate the dispersion of particulate matter simply and efficiently.Based on the simplification of pollution sources and bays,the settling flux of biodeposition can be easily and effectively simulated by Fluent fluid software.In the present work,the feasibility of this method was evaluated by simulation of the settling flux of biodeposition in Maniao Bay,Hainan Province,China,and 20 sampling sites were selected for determining the settling fluxes.At sampling sites P1,P2,P3,P4,P5,Z1,Z2,Z3,Z4,A1,A2,A3,A4,B1,B2,C1,C2,C3 and C4,the measured settling fluxes of biodeposition were 26.02,15.78,10.77,58.16,6.57,72.17,12.37,12.11,106.64,150.96,22.59,11.41,18.03,7.90,19.23,7.06,11.84,5.19 and 2.57 g d^(−1)m^(−2),respectively.The simulated settling fluxes of biodeposition at the corresponding sites were 16.03,23.98,8.87,46.90,4.52,104.77,16.03,8.35,180.83,213.06,39.10,17.47,20.98,9.78,23.25,7.84,15.90,6.06 and 1.65 g d^(−1)m^(−2),respectively.There was a positive correlation between the simulated settling fluxes and measured ones(R=0.94,P=2.22×10^(−9)<0.05),which implies that the spatial differentiation of biodeposition flux was well simulated.Moreover,the posterior difference ratio of the simulation was 0.38,and the small error probability was 0.94,which means that the simulated results reached an acceptable level from the perspective of relative error.Thus,if nonpoint source pollution is simplified to point source pollution and open waters are simplified based on similarity theory,the setting flux of biodeposition in the open waters can be simply and effectively simulated by the fluid simulation software Fluent.

Density Functional Theory Calculations of Charge-Induced Spin Polarization in Pentacene

Based on density functional theory （DFT） calculations, we investigate the spin-related properties of spinless-hole injected organic molecule pentacene （Pc）. DFT calculations reveal that there is spontaneous spin polarization in Pc when spinless-hole is injected. The chargeinduced magnetic moment of Pc increases linearly with the increasing of the extra hole charge amount and its maximum can be up to 1 μB per injected spinless-hole per Pc molecule. The magnetic moment is expected due to the injected unpaired charge. The injected hole will preferably ll the spin-splitted carbon pz orbitals, which makes the Pc molecule spin polarize.

Structural, electronic and magnetic properties of Fe-doped strontium ruthenates

By employing a combined approach of density-functional theory(DFT) and dynamical mean-field theory(DMFT) calculations, we examine the structural, electronic, and magnetic characteristics of two distinct strontium ruthenates: Sr2RuO4,an unconventional superconductor, and the correlated metal SrRuO3, both at 50% Fe-doping level. In both Sr2Fe0.5Ru0.5O4and SrFe0.5Ru0.5O3, the original ruthenium(Ru) and the dopant iron(Fe) atoms adopt 3-dimensional and 2-dimensional G-type structures, respectively. The hybridization between Fe-3d and Ru-4d is comparatively weaker than in other double perovskite systems. The interplay between strong correlations and reduced itinerancy results in significant spin splitting at Fe and Ru sites. Consequently, a charge transfer process, along with the super-exchange effect, leads to antiferromagnetically coupled Fe3+and Ru5+ions and establishes a semiconducting ferrimagnetic order. Subsequent DMFT calculations demonstrate the persistence of the ferrimagnetic order even at room temperature(300 K). These findings align with prior reports on Sr Fe0.5Ru0.5O3, thus reinforcing the notion that 3d–4d transition metal oxides hold considerable promise as candidates for high-performance spintronic devices, such as spin-valve sensors and spintronic giant magnetoresistance devices.

Degradation Process of Coated Tinplate by Phase Space Reconstruction Theory

The degradation process of organosol coated tinplate in beverage was investigated by electrochemical noise (EN) technique combined with morphology characterization.EN data were analyzed using phase space reconstruction theory.With the correlation dimensions obtained from the phase space reconstruction,the chaotic behavior of EN was quantitatively evaluated.The results show that both electrochemical potential noise (EPN) and electrochemical current noise (ECN) have chaotic properties.The correlation dimensions of EPN increase with corrosion extent,while those of ECN seem nearly unchanged.The increased correlation dimensions of EPN during the degradation process are associated with the increased susceptibility to local corrosion.

Deformation mechanism of high-stress and broken-expansion surrounding rock and supporting optimization based on the gray correlation theory

Aiming at the large deformation and support problems of high-stress and broken-expansion surrounding rock, and taking 1 000 m level roadway of Mine II in Jinchuan as the research object, an investigation on the deformation and damage of roadway surrounding rock and an analysis of its mechanism were carried out. The gray correlation theory was used in support scheme optimization design. First, causes and mechanism of deformation of the 1 000 m horizontal transport channel were analyzed through field investigation, laboratory test and data processing methods. We arguued that poor engineering geological conditions and deep pressure increases were the main factors, and the deformation mechanism was mainly the ground deformation pressure. Second, the gray correlation theory was used to construct supporting optimization decision method in the deep roadway. This method more comprehensively considers various factors, including construction, costs, and supporting material functions. The combined support with pre-stressed anchor cables, shotcrete layer, bolt and metal net was put forward according to the actual roadway engineering characteristics. Finally, 4 support schemes were put forward for new roadways. The gray relational theory was applied to optimizing the supporting method, undertaking technical and economic comparison to obtain the correlation degree, and accordingly the schemes were evaluated. It was concluded as follows： the best was the flexible retaining scheme using the steel strand anchor; the second best was the one using plate anchors on the top and rigid common screw steel bolt on the two sides; the ttiird was; the rigid common screw steel bolt in full section of roadway; and the worst is the planished steel rigid support. The optimized scheme was applied to the 1000 m level of new excavation roadway. The results show that the roadway surrounding rock can reach a stable state after 5 to 6 months monitoring, with a convergence rate less than 1 mm/d.

Fe基MOFs及其复合材料自组装与性能研究进展

金属-有机骨架(metal-organic frameworks, MOFs)是一种通过有机配体连接的新兴多孔材料,在气体储存、药物运输、催化和化学传感等方面存在广泛的应用前景。概述了基于密度泛函理论(density functional theory, DFT)与机器学习(machine learning, ML)相结合预测与设计Fe基MOFs的最新研究进展,详细描述了当前主要的Fe基MOFs材料的合成方法,指出了该类材料的晶体结构及配位环境特点。通过将纳米粉体与Fe基MOFs材料相结合的方式对Fe基复合材料的合成方法进行概括。总结了Fe-MOFs及其复合材料在电催化固氮、吸附、导电、催化等性能的应用,并指出了当前Fe-MOFs及其复合材料在发展中存在的不足。最后,对Fe基MOFs及其复合材料进行总结与展望。

Thermal Analysis of Organic Light Emitting Diodes Based on Basic Heat Transfer Theory

We investigate the thermal characteristics of standard organic light-emitting diodes （OLEDs） using a simple and clear 1D thermal model based on the basic heat transfer theory. The thermal model can accurately estimate the device temperature, which is linearly with electrical input power. The simulation results show that there is almost no temperature gradient within the OLED device working under steady state conditions. Furthermore, thermal analysis simulation results show that the surface properties （convective heat transfer coetficient and surface emissivity） of the substrate or cathode can significantly affect the temperature distribution of the OLED.

高连通性硼氮COFs材料设计及其甲烷吸附性能模拟研究

采用密度泛函理论(DFT)方法,基于立方体构筑单元(—B_(4)N_(4)O_(12)—)理论设计得到了5种新型高连通性硼氮共价有机骨架(BN-COFs)材料。对5种材料结构进行理论表征,并采用巨正则蒙特卡罗(GCMC)方法模拟研究了250K、298K和350K(K=273.15℃)温度下材料对甲烷(CH_(4))的吸附性能。结果表明:5种材料中BN-COF-5对CH_(4)的吸附性能最佳,在250K、298K和350K下的最大CH_(4)吸附量分别为237.41cm^(3)(STP)/cm^(3)、177.76cm^(3)(STP)/cm^(3)和117.86cm^(3)(STP)/cm^(3),最大工作容量(298K,65bar→5bar)为119.46cm^(3)(STP)/cm^(3)。CH_(4)分子在骨架中的质心密度分布结果表明,CH_(4)的最佳吸附位点处于(—B4N4O12—)团簇以及线性配体形成的角落附近。所设计的高连通性BN-COFs具有良好的CH_(4)吸附性能,可为实验上研究开发新型CH_(4)吸附剂提供一定的理论参考。

The Correlation of Gyroscope Axial Velocities

In engineering,all movable expanse revolving objects manifest gyroscopic effects.These effects are created by the action of the outer load on the revolving items whose rotating mass originates eight inertial torques about two axes.Two torques of centrifugal forces,one torque of the Coriolis force originated by the rotating distributed mass,and the torque of the change in the angular momentum of the center mass act about each axis.The inertial torques activate rotations of the gyroscope by the determined correlation.Inertial torques depend on their geometry and orientation at the spatial coordinate system.The known analytical model for the rotation of the revolving disc about axes contains a mechanical error.This error was obtained by the incorrect integration of the centrifugal inertial torque.The corrected inertial torque yields the accurate expression for the interacted rotations of the revolving disc about axes.

Intensity correlation properties of x-ray beams split with Laue diffraction

Beam splitting is one of the main approaches to achieving x-ray ghost imaging, and the intensity correlation between diffraction beam and transmission beam will directly affect the imaging quality. In this paper, we investigate the intensity correlation between the split x-ray beams by Laue diffraction of stress-free crystal. The analysis based on the dynamical theory of x-ray diffraction indicates that the spatial resolution of diffraction image and transmission image are reduced due to the position shift of the exit beam. In the experimental setup, a stress-free crystal with a thickness of hundredmicrometers-level is used for beam splitting. The crystal is in a non-dispersive configuration equipped with a double-crystal monochromator to ensure that the dimension of the diffraction beam and transmission beam are consistent. A correlation coefficient of 0.92 is achieved experimentally and the high signal-to-noise ratio of the x-ray ghost imaging is anticipated.Results of this paper demonstrate that the developed beam splitter of Laue crystal has the potential in the efficient data acquisition of x-ray ghost imaging.

Multi-hierarchical fuzzy judgment and nested dominance relation of rough set theory-based environmental risk evaluation for tailings reservoirs

Environmental risk assessment of tailings reservoir assessment system is complex and has many index factors.In order to accurately judge surrounding environmental risks of tailings reservoirs and determinate the corresponding prevention and control work,multi-hierarchical fuzzy judgment and nested dominance relation of rough set theory are implemented to evaluate them and find out the rules of this evaluation system with 14 representative cases.The methods of multi-hierarchical fuzzy evaluation can overall consider each influence factor of risk assessment system and their mutual impact,and the index weight based on the analytic hierarchy process is relatively reasonable.Rough set theory based on dominance relation reduces each index attribute from the top down,largely simplifies the complexity of the original evaluation system,and considers the preferential information in each index.Furthermore,grey correlation theory is applied to analysis of importance of each reducted condition attribute.The results demonstrate the feasibility of the proposed safety evaluation system and the application potential.

General Theory of Antithetic Time Series

A generalized antithetic time series theory for exponentially derived antithetic random variables is developed. The correlation function between a generalized gamma distributed random variable and its pth exponent is derived. We prove that the correlation approaches minus one as the exponent approaches zero from the left and the shape parameter approaches infinity.

Discussion on Rural Finanical Problems From the Perspective of Theory of Constaint

Inadequate rural financial services and low service efficiency lead to the situation that a large sum of money flows from rural areas to urban areas through commercial banks. The situation goes against the development of rural production and causes the extreme lack of rural capital, the difficuties in loaning and the prevalence of uaurious loan. In view of the problems exsited in rural financial system, the rural financial developmental trend, rural gross production, rural financial scale and rural financial efficiency from 1983 to 2008 are empirically analyzed by using the Pagano model in endogenous growth theory. The research assumes that, rural financial scale has positive relation with rural economic output, that is to say, the expansion of rural fiancial scale can facilitate the development of rural economy; the rural financial efficiency has negative relation with rural economic development. In Chinese rural areas, the economic development still relies on the expansion of rural fianance. However, at the same time of increasing the financial scale, the efficiency of rural finance is deceasing gradually. Thus, the support of rural finance on rural economic growth lies at the low level. Therefore, in view of the basic rerequisite of rural economic development, two solutions are adopted and Japanese and Kereaon experince are used. The measures are as follows. First, conducting organization innovation through promoting new village construction and gathering dispersed farmers to form rural cooperative organization to reduce trasaction cost. Second, transforming financial support from exogeneity to endogenity and marketizing rural finance so as to effectively solve the efficiency of rural finance.

Cross Correlation of Intra-day Stock Prices in Comparison to Random Matrix Theory

We propose and apply a new algorithm of principal component analysis which is suitable for a large sized, highly random time series data, such as a set of stock prices in a stock market. This algorithm utilizes the fact that the major part of the time series is random, and compare the eigenvalue spectrum of cross correlation matrix of a large set of random time series, to the spectrum derived by the random matrix theory (RMT) at the limit of large dimension (the number of independent time series) and long enough length of time series. We test this algorithm on the real tick data of American stocks at different years between 1994 and 2002 and show that the extracted principal components indeed reflects the change of leading stock sectors during this period.

Photoionization Study of the 2s^(2)2p^(2)(^(1)D)ns(^(2)D),2s^(2)2p^(2)(^(1)D)nd(^(2)P),2s^(2)2p^(2)(^(1)D)nd(^(2)S),2s^(2)2p^(2)(^(1)S)nd^(2)D,and 2s^(2)2p^(3)(^(3)P)np(^(2)D)Rydberg Series of O+Ions via the Modified Atomic Orbital Theory

We report in this paper energy positions of the 2P˚_2s^(2)2p^(2)(^(1)D)nd 2P,2P˚_2s^(2)2p^(2)(^(1)D)nd 2S,2P˚_2s^(2)2p^(2)(^(1)D)ns^(2)D,2P˚_2s^(2)2p^(2)(^(1)S)nd ^(2)D,and 2P˚_2s^(2)2p^(3)(^(3)P)np ^(2)D Rydberg series in the photoionization spectra originating from 2P˚metastable state of O+ions.Calculations are performed up to n=30 using the Modified Orbital Atomic Theory(MAOT).The present results are compared to the experimental data of Aguilar which are the only available values.The accurate data presented in this work may be a useful guideline for future experimental and other theoretical studies.

Criterion of Quantum Entanglement and the Covariance Correlation Tensor in the Theory of Quantum Network

This article discusses the covariance correlation tensor (CCT) in quantum network theory for four Bell bases in detail. Furthermore, it gives the expression of the density operator in terms of CCT for a quantum network of three nodes, thus gives the criterion of entanglement for this case, i.e. the conditions of complete separability and partial separability for a given quantum state of three bodies. Finally it discusses the general case for the quantum network of nodes.

Critical Theory of Two-Dimensional Mott Transition: Integrability and Hilbert Space Mapping

We reconsider the Mott transition in the context of a two-dimensional fermion model with density-density coupling. We exhibit a Hilbert space mapping between the original model and the Double Lattice Chern-Simons theory at the critical point by use of the representation theory of the q-oscillator and Weyl algebras. The transition is further characterized by the ground state modification. The explicit mapping provides a new tool to further probe and test the detailed physical properties of the fermionic lattice model considered here and to enhance our understanding of the Mott transition(s).

A Violation of the Special Theory of Relativity Demonstrated Using the Correlation between Two Pair-Generated Photons

When Einstein developed the special theory of relativity (STR), he assumed the principle of relativity, i.e. that all inertial frames are equivalent. Einstein thought it was impossible to differentiate inertial frames into classically stationary frames where light propagates isotropically, and classically moving frames where light propagates anisotropically. However, the author has previously pointed out that classically moving frames have a velocity vector attached, and presented a thought experiment for determining the size of that velocity vector. The author has already shown a violation of the STR, but this paper presents a violation of the STR using different reasoning. More specifically, this paper searches for a coordinate system where light propagates anisotropically. This is done by using the correlation of two photons pair-generated from a photon pair generator. If the existence of such a coordinate system can be ascertained, it will constitute a violation of the STR.

The Ecological Ethical Implications of Latour’s Gaia Theory

Latour combines“the anthropocene”and“the Gaia Hypothesis”and comes up with his Gaia Theory:On the one hand,Latour believes that humans will be an important force in regulating the earth system;on the other hand,Latour puts forward his own“relational ethics”,arguing that all laws or rules that Gaia follows should be realized through the interaction of actors,and“the parliament of things”can unify the domain of necessity and the domain of freedom and turn the opposition between fact and value into the difference between“taking into account”and“arranging in rank order”.His position of“relational ethics”alleviates the opposition between social construction orientation and naturalism orientation in ecological ethics.The mechanisms and principles proposed by“the parliament of things”are of great value in ecological ethics,but they are faced with problems,such as the effectiveness of representatives and whether the parliament can achieve substantial outcomes.The idea of“community of shared future for mankind”,as a Chinese plan for ecological governance,can provide new ideas for solving the above problems of“the parliament of things”.