Quantum Monte Carlo study of porphyrin transition metal complexes.
Quantum Monte Carlo study of porphyrin transition metal complexes.
复制标题
DOI：
10.1063/1.2966003
复制
发表时间：
2008-08
期刊：
影响因子：
--
通讯作者：
Jun Koseki;R. Maezono;M. Tachikawa;M. Towler;R. Needs
中科院分区：
文献类型：
--
作者：
Jun Koseki;R. Maezono;M. Tachikawa;M. Towler;R. Needs
本文报道了过渡金属卟啉配合物（MPo，M=Ni，Cu，Zn）的扩散量子蒙特卡罗（DMC）计算。计算了过渡金属原子与卟啉分子的结合能。我们的DMC结果是在合理的协议与密度泛函理论计算使用B3LYP混合交换相关功能。我们的研究表明，这种计算与DMC方法是可行的。
Diffusion quantum Monte Carlo (DMC) calculations for transition metal (M) porphyrin complexes (MPo, M=Ni,Cu,Zn) are reported. We calculate the binding energies of the transition metal atoms to the porphin molecule. Our DMC results are in reasonable agreement with those obtained from density functional theory calculations using the B3LYP hybrid exchange-correlation functional. Our study shows that such calculations are feasible with the DMC method.