|Title||Efficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory|
|Publication Type||Journal Article|
|Year of Publication||2015|
|Authors||Yao, YX, Liu, J, Liu, C, Lu, WC, Wang, CZ, Ho, KM|
|Type of Article||Article|
|Keywords||density-functional, direct configuration-interaction, mean-field theory, multiple active spaces, systems, theory, variable occupations|
and dissociation behaviors of the hydrogen and nitrogen clusters, as well as the ammonia composed of hydrogen and nitrogen atoms. We also show that the method can satisfactorily tackle great challenging problems faced by the density functional theory recently discussed in the literature. The computational workload of our method is similar to the Hartree-Fock approach while the results are comparable to high-level quantum chemistry calculations.
|Custom 1|| |