State;
Key;
Laboratory;
of;
Rare;
Earth;
Materials;
and;
Applications,;
College;
of;
Chemistry;
and;
Molecular;
Engineering,;
Peking;
University,;
Beijing;
100871,;
China;
State;
Key;
Laboratory;
of;
Rare;
Earth;
Materials;
and;
Applications,;
College;
of;
Chemistry;
and;
Molecular;
Engineering,;
Peking;
University,;
Beijing;
100871,;
China;
density; functional; calculation,; large; system,; transition; metal,; heavy; element,; regionalization; algorithm.;