203 Quasicontinuum 法における原子/連続体領域のなめらかな結合  [in Japanese] A seamless coupling of atomistic and continuum fields in the quasicontinuum method  [in Japanese]

In the quasicontinuum method, one of the big problem that unphysical force appears near the interface of atomic (non-local)/continuum (local) regions is solved by introduing a buffer layer of a new kind of atoms (quasi-non-local atom) between that regions. This quasi-non-local atom can feel its first neighbor atoms and non-local atoms within the cut-off distance. Vacancy formation energy of Al is calculated to confirm its availability.