The atomic-scale finite element method Original Research Article

The multiscale simulation is important to the development of nanotechnology and to the study of materials and systems across multiple length scales. In order to develop an efficient and accurate multiscale computation method within a unified theoretical framework, we propose an order-N atomic-scale finite element method (AFEM). It is as accurate as molecular mechanics simulations, but is much faster than the widely used order-N2 conjugate gradient method. The combination of AFEM and continuum finite element method provides a seamless multiscale computation method suitable for large scale static problems.