Generalized cartan type k lie algebras in characteristic 0

The Lie algebra of Cartan type K which occurs as a subalgebra of the Lie algebra of derivations of the polynomial algebra F[x₀, x₁,…, x_n,x_n?1,…,x_?n], where F is a field of characteristic 0, was generalized by the first author to a class which included a subalgebra of the derivations of the Laurent polynomials F[x₀,x₁,…, x_n,x_?1,…,x_?n,X₀ ^?1x₁ ^-1,…,x_n ^?1,…,x_?1 ^?1…,x_?n ^?1]A further generalization of these algebras is the main topic of this paper. We show when these algebras are simple, determine all possible     

Complex-scaling treatment for high-lying doubly excited resonances for screened Coulomb helium atom

This work presents an investigation on the doubly excited ¹S ^e autoionizing states of screened helium atom lying below the n = 4 threshold of the He⁺ ion. The potential generated in this system is represented by a Yukawa type potential. We have employed complex-coordinate rotation method, as it is a powerful scheme to study high lying resonances. Hylleraas type wave function is used to consider the correlation effect between all the charged particles. Our resonance parameters for the resonances lying below the He⁺ (n = 2) threshold agree well with those of the existing calculations by using the stabilization method. Resonances associated with higher thresholds are new calculations. All the present results are well converged with basis length N = 444.     

Adaptive generalized functional synchronization of chaotic systems with unknown parameters

A universal adaptive generalized functional synchronization approach to any two different or identical chaotic systems with unknown parameters is proposed, based on a unified mathematical expression of a large class of chaotic system. Self-adaptive parameter law and control law are given in the form of a theorem. The synchronization between the three-dimensional R6ssler chaotic system and the four-dimensional Chen＇s hyper-chaotic system is studied as an example for illustration. The computer simulation results demonstrate the feasibility of the method proposed.     

A concise quantum mechanical treatment of the forced damped harmonic oscillator

By selecting a right generalized coordinate X, which contains the general solutions of the classical motion equation of a forced damped harmonic oscillator, we obtain a simple Hamiltonian which does not contain time for the oscillator such that Schrödinger equation and its solutions can be directly written out in X representation. The wave functin in x representation are also given with the help of the eigenfunctions of the operator \(\hat X\) in x representation. The evolution of \(\left\langle {\hat x} \right\rangle \) is the same as in the classical mechanics, and the uncertainty in position is independent of an external influence; one part of energy mean is quantized and attenuated, and the other is equal to the classical energy.     

Re-weighted random series path integral simulations of molecular clusters: Applications to lithium solvated by a mixed Stockmayer cluster

Nuclear quantum effects in finite temperature simulations of molecular clusters are determined by taking advantage of a recently developed method based on the Feynman Path Integral. The structural and thermodynamic properties, including the nuclear quantum effects are determined for three Stockmayer clusters. The ionic system contain a lithium ion solvated by six strong dipoles and 12 weaker ones. The presence of the ion in the mixed Stockmayer cluster drastically enhances the fluxional nature of the less polar components which occupy the second solvation layer, whereas the neutral counterpart has the effect of reducing it. The nuclear quantum effects are significant at room temperature and above for the solvated ionic system. These are attributable to two factors: (a) the lightness of the lithium ion and (b) the stiffness of the ion-dipole interactions. At 300 K, the difference between the fully converged quantum and the classical heat capacities is about 1.3 K_B for the ionic cluster. This difference is about 10 SDs obtained from 95% confidence estimates of the statistical fluctuations. Cubic convergence is confirmed for temperatures as low as 50 K by regression analysis. The nuclear quantum effects do not change the peak melting temperature of the cluster.     

iVI-TD-DFT: An iterative vector interaction method for exterior/interior roots of TD-DFT

The recently proposed iterative vector interaction (iVI) method for large Hermitian eigenvalue problems (Huang et al., J. Comput. Chem. 2017, 38, 2481) is extended to generalized eigenvalue problems, HC = SCE , with the metric S being either positive definite or not. Although, it works with a fixed-dimensional search subspace, iVI can converge quickly and monotonically from above to the exact exterior/interior roots. The algorithms are further specialized to nonrelativistic and relativistic time-dependent density functional theories (TD-DFT) by taking the orbital Hessian as the metric (i.e., the inverse TD-DFT eigenvalue problem) and incorporating explicitly the paired structure into the trial vectors. The efficacy of iVI-TD-DFT is demonstrated by various examples. © 2018 Wiley Periodicals, Inc.     

Replica sub-permutation method for molecular dynamics and monte carlo simulations

We propose an improvement of the replica-exchange and replica-permutation methods, which we call the replica sub-permutation method (RSPM). Instead of considering all permutations, this method uses a new algorithm referred to as sub-permutation to perform parameter transition. The RSPM succeeds in reducing the number of combinations between replicas and parameters without the loss of sampling efficiency. For comparison, we applied the replica sub-permutation, replica-permutation, and replica-exchange methods to a β-hairpin mini protein, chignolin, in explicit water. We calculated the transition ratio and number of tunneling events in the parameter space, the number of folding–unfolding events, the autocorrelation function, and the autocorrelation time as measures of sampling efficiency. The results indicate that among the three methods, the proposed RSPM is the most efficient in both parameter and conformational spaces. © 2019 Wiley Periodicals, Inc.     

Sandwich教学法在物理化学教学中的应用——以化学势表达式的推导为例

以化学势表达式的推导为例,探究了Sandwich教学法在物理化学教学中的应用。详细介绍了Sandwich教学法实施过程中教师如何提出问题以呈现教学目标,学生如何通过自主学习与全班交流来探究与解决问题,以及最后又如何通过总结与反馈回归教学目标。通过以学生为主体的Sandwich教学过程的实施,学生对化学势概念、热力学基本方程及状态函数法等重要的物理化学基本概念、公式及方法有了更深入的理解和掌握。Sandwich教学方法相较于传统教学模式更能激发学生学习的主动性和积极性,从而提高学生学习物理化学的兴趣与效果。     

Symmetry Reduction and Cauchy Problems for a Class of Fourth-Order Evolution Equations

We exploit higher-order conditional symmetry to reduce initial-value problems for evolution equations to Cauchy problems for systems of ordinary differential equations （ODEs）. We classify a class of fourth-order evolution equations which admit certain higher-order generalized conditional symmetries （GCSs） and give some examples to show the main reduction procedure. These reductions cannot be derived within the framework of the standard Lie approach, which hints that the technique presented here is something essential for the dimensional reduction of evolution equations.