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1.
We present a new method for calculation of quasi-potential,which is a key concept in the large deviation theory.This method adopts the"ordered"idea in the ordered upwind algorithm and different from the finite difference upwind scheme,the first-order line integral is used as its update rule.With sufficient accuracy,the new simplified method can greatly speed up the computational time.Once the quasi-potential has been computed,the minimum action path(MAP)can also be obtained.Since the MAP is of concern in most stochastic situations,the effectiveness of this new method is checked by analyzing the accuracy of the MAP.Two cases of isotropic diffusion and anisotropic diffusion are considered.It is found that this new method can both effectively compute the MAPs for systems with isotropic diffusion and reduce the computational time.Meanwhile anisotropy will affect the accuracy of the computed MAP. 相似文献
2.
Force-constant-decayed anisotropic network model: An improved method for predicting RNA flexibility 下载免费PDF全文
Wei-Bu Wang 《中国物理 B》2022,31(6):68704-068704
RNA is an important biological macromolecule, which plays an irreplaceable role in many life activities. RNA functions are largely determined by its tertiary structure and the intrinsic dynamics encoded in the structure. Thus, how to effective extract structure-encoded dynamics is of great significance for understanding RNA functions. Anisotropic network model (ANM) is an efficient method to investigate macromolecular dynamical properties, which has been widely used in protein studies. However, the performance of the conventional ANM in describing RNA flexibility is not as good as that on proteins. In this study, we proposed a new approach, named force-constant-decayed anisotropic network model (fcd-ANM), to improve the performance in investigating the dynamical properties encoded in RNA structures. In fcd-ANM, nucleotide pairs in RNA structure were connected by springs and the force constant of springs was decayed exponentially based on the separation distance to describe the differences in the inter-nucleotide interaction strength. The performance of fcd-ANM in predicting RNA flexibility was evaluated using a non-redundant structure database composed of 51 RNAs. The results indicate that fcd-ANM significantly outperforms the conventional ANM in reproducing the experimental B-factors of nucleotides in RNA structures, and the Pearson correlation coefficient between the predicted and experimental nucleotide B-factors was distinctly improved by 21.05% compared to the conventional ANM. Fcd-ANM can serve as a more effective method for analysis of RNA dynamical properties. 相似文献
3.
Absence of magnetic order in dichloro [1,2-bis(diphenylphosphino)ethane] nickel~(2+) single crystal 下载免费PDF全文
《中国物理 B》2021,30(5):57501-057501
Dichloro [1,2-bis(diphenylphosphino) ethane] nickel~(2+)(Ni Cl_2(dppe)) is an organic compound containing C_(26)H_(24)P_2(dppe) molecules and Cl-, Ni~(2+)ions. The large-size Ni Cl_2(dppe) single crystals with longest dimension of4 mm were grown by the method of slow evaporation of organic solution. Single crystal x-ray diffraction spectrum indicates that the single crystal is of high quality. Magnetization results of the Ni Cl_2(dppe) single crystals show an anisotropic paramagnetism behavior and diamagnetic background, which come from Ni~(2+) ions and benzene ring, respectively. However, according to the specific heat results with temperature down to 0.1 K and magnetic field up to 14 T, no expected field-induced quantum phase transition was observed in Ni Cl_2(dppe) single crystals. 相似文献
4.
A second order accurate method in the infinity norm is proposed for general three dimensional anisotropic elliptic interface problems in which the solution and its derivatives, the coefficients, and source terms all can have finite jumps across one or several arbitrary smooth interfaces. The method is based on the 2D finite element-finite difference (FE-FD) method but with substantial differences in method derivation, implementation, and convergence analysis. One of challenges is to derive 3D interface relations since there is no invariance anymore under coordinate system transforms for the partial differential equations and the jump conditions. A finite element discretization whose coefficient matrix is a symmetric semi-positive definite is used away from the interface; and the maximum preserving finite difference discretization whose coefficient matrix part is an M-matrix is constructed at irregular elements where the interface cuts through. We aim to get a sharp interface method that can have second order accuracy in the point-wise norm. We show the convergence analysis by splitting errors into several parts. Nontrivial numerical examples are presented to confirm the convergence analysis. 相似文献
5.
Daoyuan Zheng Yurong Guo Mingxing Zhang Xia Feng Lina Zhu Lijuan Qiu Xiaoning Jin Guangjiu Zhao 《Journal of computational chemistry》2020,41(10):976-985
Organic semiconductors (OSCs) materials are currently under intense investigation because of their potential applications such as organic field-effect transistors, organic photovoltaic devices, and organic light-emitting diodes. Inspired by the selenization strategy can promote anisotropic charge carrier migration, and selenium-containing compounds have been proved to be promising materials as OSCs both for hole and electron transfer. Herein, we now explore the anisotropic transport properties of the series of selenium-containing compounds. For the compound containing Se Se bond, the Se Se bond will break when attaching an electron, thus those compounds cannot act as n-type OSCs. About the different isomer compounds with conjugated structure, the charge transfer will be affected by the stacking of the conjugated structures. The analysis of chemical structure and charge transfer property indicates that Se-containing materials are promising high-performance OSCs and might be used as p-type, n-type, or ambipolar OSCs. Furthermore, the symmetry of the selenium-containing OSCs will affect the type of OSCs. In addition, there is no direct relationship between the R groups with their performance, whether it or not as p-type OSCs or n-types. This work demonstrates the relationship between the optoelectronic function and structure of selenium-containing OSCs materials and hence paves the way to design and improve optoelectronic function of OSCs materials. 相似文献
6.
Phan Quoc Khanh 《Numerical Functional Analysis & Optimization》2018,39(1):100-125
We propose a definition of a generalized type of Knaster–Kuratowski–Mazurkiewicz (KKM) mappings, called a weak T-KKM mapping, and a corresponding weak KKM property. A new extension of the Fan–Glicksberg fixed-point theorem is established. Sufficient conditions for the existence of a continuous selection, a fixed point of a composition, and a coincidence point are also provided. Then, we use the obtained results to study the existence of solutions to various optimization-related problems. Discussions and detailed examples are included as well to compare our results with existing ones and to explain their advantages in many situations. 相似文献
7.
The uncertainty principle lies at the heart of quantum physics, and is widely thought of as a fundamental limit of the measurement precision of incompatible observables. Here it is shown that the traditional uncertainty relation in fact belongs to the leading order approximation of a generalized uncertainty relation. That is, the leading order linear dependence of observables gives the Heisenberg type of uncertainty relations, while higher order nonlinear dependence may reveal more different and interesting correlation properties. Applications of the generalized uncertainty relation and the high order nonlinear dependence between observables in quantum information science are also discussed. 相似文献
8.
《中国物理 B》2021,30(5):53201-053201
The exciton Stark shift and polarization in hemispherical quantum dots(HQDs) each as a function of strength and orientation of applied electric field are theoretically investigated by an exact diagonalization method. A highly anisotropic Stark redshift of exciton energy is found. As the electric field is rotated from Voigt to Faraday geometry, the redshift of exciton energy monotonically decreases. This is because the asymmetric geometric shape of the hemispherical quantum dot restrains the displacement of the wave function to the higher orbital state in response to electric field along Faraday geometry. A redshift of hole energy is found all the time while a transition of electron energy from this redshift to a blueshift is found as the field is rotated from Voigt to Faraday geometry. Taking advantage of the diminishing of Stark effect along Faraday geometry, the hemispherical shapes can be used to improve significantly the radiative recombination efficiency of the polar optoelectronic devices if the strong internal polarized electric field is along Faraday geometry. 相似文献
9.
Direct visualization of the structural defects in two-dimensional (2D) semiconductors at a large scale plays a significant role in understanding their electrical/optical/magnetic properties, but is challenging. Although traditional atomic resolution imaging techniques, such as transmission electron microscopy and scanning tunneling microscopy, can directly image the structural defects, they provide only local-scale information and require complex setups. Here, we develop a simple, non-invasive wet etching method to directly visualize the structural defects in 2D semiconductors at a large scale, including both point defects and grain boundaries. Utilizing this method, we extract successfully the defects density in several different types of monolayer molybdenum disulfide samples, providing key insights into the device functions. Furthermore, the etching method we developed is anisotropic and tunable, opening up opportunities to obtain exotic edge states on demand. 相似文献
10.
《Wave Motion》2018
A Riemann surface of a dispersion diagram of a multilayer planar waveguide is studied. Structure of this surface is linked with the transient wave phenomena in the waveguide. A method is proposed to study the dispersion diagram. The method is constituted in introducing of an artificial parameter controlling the links between the layers of the waveguide. The strength of the links varies from the full isolation to the realistic physical contact. The dependence of the solution on the artificial parameter is analytical. Using this approach it is proven that the branch points of the Riemann surface can be listed as the crossing points of the branches of non-interacting layers. A numerical procedure of finding the branch points positions is described. An explanation of the types of waves corresponding to different parts of the Riemann surface of the dispersion diagram is given. 相似文献