On the correlation energy of graphite
On the correlation energy of graphite
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DOI：
10.1063/1.463415
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发表时间：
1992-12
影响因子：
4.4
通讯作者：
H. Stoll
中科院分区：
文献类型：
--
作者：
H. Stoll
石墨层中每个原子的相关能，是由具有不同数量的相关定域σ轨道和π轨道的芳香族分子从头算得到的增量来确定的。用双zeta +极化基集计算得到的相关能贡献为0.050 a.u. / C原子，比金刚石的相应值小0.007 a.u.。
The correlation energy per atom of a graphite layer is determined by means of increments obtained in ab initio calculations for aromatic molecules with various numbers of correlated localized σ and π orbitals. The resulting correlation contribution to the cohesive energy, evaluated with a double‐zeta plus polarization basis set is 0.050 a.u. per C atom, which is smaller by 0.007 a.u. than the corresponding value for diamond.