UNO DMRG CASCI calculations of effective exchange integrals for m-phenylene-bis-methylene spin clusters
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Physics"
DOI: 10.1080/00268976.2017.1301586
Abstract: ABSTRACT Theoretical examinations of the ferromagnetic coupling in the m-phenylene-bis-methylene molecule and its oligomer were carried out. These systems are good candidates for exchange-coupled systems to investigate strong electronic correlations. We studied effective exchange integrals… read more here.
Keywords: casci; bis methylene; effective exchange; dmrg casci ... See more keywords
Comparison of Effective Exchange Integrals of H-H and H-He-H Chains vs. Single Molecules: A Theoretical Study
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DOI: 10.1246/cl.190806
Abstract: The effect of periodic structure on the effective exchange integral (Jab) was investigated using density functional theory calculations with plane-wave basis and approximate spin projection scheme ... read more here.
Keywords: effective exchange; comparison effective; exchange; chains single ... See more keywords