有势场逆问题的边界元法

本文给出了位势方程逆问题的一种最小二乘边界元解法。控制方程为Ｌａｐｌａｃｅ方程，但一部分边界上未给出任何边值，而只在某些内点上给出了势函值。这一问题在数学上属不适定问题，但在一定条件下存在唯一解。本文同时给出了一种估计解的可靠性的方法。数值试验表明，这类逆问题采用边界元法是非常有效的。     

Unified approach to photo-and electro-production of mesons with arbitrary spins

A new approach to identify the independent amplitudes along with their partial wave multipole expansions, for photo-and electro-production is suggested, which is generally applicable to mesons with arbitrary spin-parity. These amplitudes facilitate direct identification of different resonance contributions.      

Forces at the nuclei of a molecule in the presence of non-uniform electric field

The interaction Hamiltonian within the Bloch gauge for the potentials of the electric field has been used to define electric multipole moment operators. Perturbation theory has been applied to evaluate the induced electronic moments and electric field at the nuclei in the presence of spatially non-uniform electric fields of high intensity. Multipole nuclear electric shielding tensors have been defined to describe the contributions arising from a non-homogeneous electric field. These quantities are useful to rationalize linear and non-linear responses of a molecule in the presence of intense external electric perturbations.     

Optical responses of magnetic-vortex resonance in double-disk metamaterial variations

Optical toroidal resonance in structural variations of the double-disk metamaterial, in viewpoint of an equivalent LC-circuit model, is numerically studied to optimize its geometrically-dependent optical characteristics, such as the enhancement capability of local-field confinement and the extinction coefficient. Responses of high-order magnetic vortex resonances (i.e., the double- and triple-fold vortex modes), in addition to the fundamental toroidal dipole, are excited in accordance with a standing-wave model of oscillating current. The induced strengths for these vortex responses are sensitive, in different manners, to the incident angle of the light, though their frequencies are angularly independent.     

Design of a reaction field using a linear‐combination‐based isotropic periodic sum method

In our previous study (Takahashi et al., J. Chem. Theory Comput. 2012, 8, 4503), we developed the linear‐combination‐based isotropic periodic sum (LIPS) method. The LIPS method is based on the extended isotropic periodic sum theory that produces a ubiquitous interaction potential function to estimate homogeneous and heterogeneous systems. The LIPS theory also provides the procedure to design a periodic reaction field. To demonstrate this, in the present work, a novel reaction field of the LIPS method was developed. The novel reaction field was labeled LIPS‐SW, because it provides an interaction potential function with a shape that resembles that of the switch function method. To evaluate the ability of the LIPS‐SW method to describe in homogeneous and heterogeneous systems, we carried out molecular dynamics (MD) simulations of bulk water and water–vapor interfacial systems using the LIPS‐SW method. The results of these simulations show that the LIPS‐SW method gives higher accuracy than the conventional interaction potential function of the LIPS method. The accuracy of simulating water–vapor interfacial systems was greatly improved, while that of bulk water systems was maintained using the LIPS‐SW method. We conclude that the LIPS‐SW method shows great potential for high‐accuracy, high‐performance computing to allow large scale MD simulations. © 2014 Wiley Periodicals, Inc.     

Fast multipole method for three-dimensional systems with periodic boundary condition in two directions

We derived a new expression for the electrostatic interaction of three-dimensional charge-neutral systems with two-dimensional periodic boundary conditions (slab geometry) using a fast multipole method (FMM). Contributions from all the image cells are expressed as a sum of real and reciprocal space terms, and a self-interaction term. The reciprocal space contribution consists of two parts: zero and nonzero terms of the absolute value of the reciprocal lattice vector. To test the new expressions, electrostatic interactions were calculated for a randomly placed charge distribution in a cubic box and liquid water produced by molecular dynamics calculation. The accuracy could be controlled by the degree of expansion of the FMM. In the present expression, the computational complexity of the electrostatic interaction of N-particle systems is order N, which is superior to that of the conventional two-dimensional periodic Ewald method for a slab geometry and the particle mesh Ewald method with a large empty space at an interface of the unit cell. © 2020 Wiley Periodicals, Inc.     

任意维欧氏空间的长程势多极展开

给出了在任意维欧氏空间中一个一般的长程相互作用势的多极展开结果,并推导得到了单极子和偶极子两两之间的相互作用力公式.     

New parallel optimal‐parameter fast multipole method (OPFMM)

The three key translation equations of the fast multipole method (FMM) are deduced from the general polypolar expansions given earlier. Simplifications are introduced for the rotation‐based FMM that lead to a very compact FMM formalism. The optimum‐parameter searching procedure, a stable and efficient way of obtaining the optimum set of FMM parameters, is established with complete control over the tolerable error (ε). This new procedure optimizes the linear scaling with respect to the number of particles for a given ε. In addition, a new parallel FMM algorithm, which requires virtually no internode communication, is suggested that is suitable for the parallel construction of Fock matrices in electronic structure calculations. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1484–1501, 2001     

A boundary integral formulation for elastically deformable particles in a viscous fluid

This paper reports a formulation and implementation of a mixed (both direct and indirect) boundary element method using the double layer and its adjoint in a form suitable for solving Stokes flow problems involving elastically deformable particles. The formulation is essentially the Completed Double Layer Boundary Element Method for solving an exterior traction problem for the surrounding fluid or solid phase, followed by an interior displacement, and a mobility problem (if required) for the elastic particles. At the heart of the method is a deflation procedure that allows iterative solution strategies to be adopted, effectively opens the way for large-scale simulations of suspensions of deformable particles to be performed. Several problems are considered, to illustrate and benchmark the method. In particular, an analytical solution for an elastic sphere in an elongational flow is derived. The stresslet calculations for an elastic sphere in shear and elongational flows indicate that elasticity of the inclusions can potentially lead to positive second normal stress difference in shear flow, and an increase in the tensile resistance in elongational flow.This work is supported by a grant from the Australian Research Grant Council. X-J F wishes to acknowledge the support of the National Natural Science Foundation of China.