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Study on the ground state of NiO: The LSDA (GGA)+U method

✍ Scribed by Tuo Cai; Huilei Han; You Yu; Tao Gao; Jiguang Du; Lianghuan Hao


Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
532 KB
Volume
404
Category
Article
ISSN
0921-4526

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Ground and excited states of Mg porphin
✍ J. Hasegawa; M. Hada; M. Nonoguchi; H. Nakatsuji πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 419 KB

The SAC (symmetry adapted cluster)/SAC-CI method is applied to the ground and excited states of magnesium porphin (MgP). The rr interaction between the Mg atom and the porphin ring is small and, therefore, the essential difference between MgP and free base porphin (FBP) lies in symmetry; the former