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تسجيل مستخدم جديدCombining Density Functional Theory and Greens Function Theory: Range-Separated, Non-local, Dynamic, and Orbital-Dependent Hybrid Functional
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We present a rigorous framework that combines single-particle Greens function theory with density functional theory based on a separation of electron-electron interactions into short-range and long-range components. Short-range contributions to the total energy and exchange-correlation potential are provided by a density functional approximation, while the long-range contribution is calculated using an explicit many-body Greens function method. Such a hybrid results in a nonlocal, dynamic, and orbital-dependent exchange-correlation functional of a single-particle Greens function. In particular, we present a range-separated hybrid functional called srSVWN5-lrGF2 which combines the local-density approximation and the second-order Greens function theory. We illustrate that similarly to density functional approximations the new functional is weakly basis-set dependent. Furthermore, it offers an improved description of the short-range dynamical correlation. The many-body contribution to the functional allows us to mitigate the many-electron self-interaction error present in most of density functional approximations and provides a better description of molecular properties. Additionally, the new functional can be used to scale down the self-energy and, therefore, introduce an additional sparsity to the self-energy matrix that in the future can be exploited in calculations for large molecules or periodic systems.
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