论文标题
比较密度 - 高座校正与密度功能理论的比较
Comparison of Density-Matrix Corrections to Density Functional Theory
论文作者
论文摘要
密度功能理论（DFT）是可用于计算化学的最广泛使用的方法之一，无法描述具有静态相关电子的系统。为了解决这一缺点，在先前的工作中，我们通过包含二次单电子降低密度矩阵（1-RDM）校正，将DFT转化为单电子降低密度矩阵理论（1-RDMFT）。在这里，我们将我们的1-RDMFT方法与不同的DFT功能以及Hartree-Fock结合在一起，以阐明该方法对基本功能选择的依赖性。此外，我们通过将密度函数纳入Hartree-fock函数来概括最近开发的信息密度矩阵函数理论（IDMFT），作为对Hartree-fock方法的校正。我们将IDMFT数学上的IDMFT与我们的方法联系起来，并使用一组通用的功能和系统对两者进行基准测试。
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.
