相关论文: Precise estimation of shell model energy by second…

Free energies play a central role in characterising the behaviour of chemical systems and are among the most important quantities that can be calculated by molecular dynamics simulations. Solvation free energies in various organic solvents,…

We study the behavior of energy levels in two dimensions for exotic atoms, i.e., when a long-range attractive potential is supplemented by a short-range interaction, and compare the results with these of the one- and three-dimensional…

Electron density distribution plays an essential role in predicting molecular properties. It is also a simple observable from which machine-learning models for molecular electronic structure can be derived. In the present work, we present…

This study concerns numerical methods for efficiently solving the Richards equation where different weak formulations and computational techniques are analyzed. The spatial discretizations are based on standard or mixed finite element…

We present two developments which enhance the predictive power of empirical shell-model Hamiltonians for cases in which calibration data are sparse. A recent improvement in the ab initio derivation of effective Hamiltonians leads to a much…

The ab initio description of the spectral interior of the absorption spectrum poses both a theoretical and computational challenge for modern electronic structure theory. Due to the often spectrally dense character of this domain in the…

This paper focuses on providing the high order algorithms for the space-time tempered fractional diffusion-wave equation. The designed schemes are unconditionally stable and have the global truncation error $\mathcal{O}(\tau^2+h^2)$, being…

The performance of numerical micromagnetic models is limited by the demagnetizing field computation, which typically accounts for the majority of the computation time. For magnetization dynamics simulations explicit evaluation methods are…

Explicit analytic expressions are derived for the effective-range function for the case when the interaction is represented by a sum of the short-range square-well and long-range Coulomb potentials. These expressions are then transformed…

The XY model with quenched random phase shifts is studied by a T=0 finite size defect energy scaling method in 2d and 3d. The defect energy is defined by a change in the boundary conditions from those compatible with the true ground state…

The first excitation energy in the two-level pairing model is investigated in terms of the equilibrium and the small fluctuation around it. The basic idea is an extension of results presented in a previous paper by the present authors. In…

We present an efficient second-order finite difference scheme for solving the 2D sine-Gordon equation, which can inherit the discrete energy conservation for the undamped model theoretically. Due to the semi-implicit treatment for the…

We consider shells in three dimensional Euclidean space which have bounded principal curvatures. We prove Korn's interpolation (or the so called first and a half\footnote{The inequality first introduced in [6]}) and second inequalities on…

A novel class of explicit high-order energy-preserving methods are proposed for general Hamiltonian partial differential equations with non-canonical structure matrix. When the energy is not quadratic, it is firstly done that the original…

A shape sensitive, variational approach for the matching of surfaces considered as thin elastic shells is investigated. The elasticity functional to be minimized takes into account two different types of nonlinear energies: a membrane…

Calculations of the opacity of hot, dense matter require models for plasma line broadening. However, the most general theories are too complex to calculate directly and some approximation is inevitably required. The most widely-used…

Considering the use of dynamical systems in practical applications, often only limited regions in the time or frequency domain are of interest. Therefor, it usually pays off to compute local approximations of the used dynamical systems in…

In this paper, we investigate a large-scale stochastic system with bilinear drift and linear diffusion term. Such high dimensional systems appear for example when discretizing a stochastic partial differential equations in space. We study a…

The estimation of the surface tension of water is theoretically dealt on the basis of the dipole molecular model. It is known that the experimentally determined surface tension of freshly exposed surface has a higher value than the nominal…

We consider a singularly-perturbed two-well problem in the context of planar geometrically linear elasticity to model a rectangular martensitic nucleus in an austenitic matrix. We derive the scaling regimes for the minimal energy in terms…