Title: Comparison of Density-Matrix Corrections to Density Functional Theory Show Chinese title

Title: 密度矩阵修正与密度泛函理论的比较

Abstract: 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. Show Chinese abstract

Abstract: 密度泛函理论（DFT）是计算化学中最为广泛使用的方法之一，但它无法描述具有静态相关电子的体系。为解决这一不足，在之前的工作中，我们通过引入二次一电子约化密度矩阵（1-RDM）修正，将DFT转化为一电子约化密度矩阵理论（1-RDMFT）。在此，我们将我们的1-RDMFT方法与不同的DFT泛函以及哈特里-福克方法结合，以阐明该方法对基础泛函选择的依赖性。此外，我们通过用密度泛函代替哈特里-福克泛函，推广了最近作为哈特里-福克方法修正而开发的信息密度矩阵泛函理论（iDMFT）。我们从数学上将iDMFT与我们的方法联系起来，并使用一组共同的泛函和体系对两者进行基准测试。