Abstract：The B3LYP hybrid density functional method, which is very successful in the study of thermochemistry of atoms and molecules, has been applied to some periodic systems recently. The applications to solids and surfaces show that the B3LYP hybrid functional reproduces the experimental energy gaps and magnetic moments for a variety of materials.
出版日期: 2006-09-05
引用本文:
. The B3LYP hybrid density functional study on solids[J]. Frontiers of Physics in China - Selected Publications from Chinese Universities, 2006, 1(3): 339-343.
CHEN Zhao-ying, YANG Jin-long. The B3LYP hybrid density functional study on solids. Front. Phys. , 2006, 1(3): 339-343.
