密度泛函理论
基质(化学分析)
计算机科学
物理
材料科学
量子力学
复合材料
作者
Daniel Gibney,Jan-Niklas Boyn,David A. Mazziotti
标识
DOI:10.1021/acs.jctc.2c00625
摘要
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work, we transformed DFT into a one-electron reduced density matrix theory (1-RDMFT) via the inclusion of a quadratic one-electron reduced density matrix (1-RDM) correction. Here, we combine our 1-RDMFT approach with different DFT functionals as well as Hartree-Fock to elucidate the method's dependence on the underlying functional selection. Furthermore, we generalize the information density matrix functional theory (iDMFT), recently developed as a correction to the Hartree-Fock method, by incorporating density functionals in place of the Hartree-Fock functional. We relate iDMFT mathematically to our approach and benchmark the two with a common set of functionals and systems.
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