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Subsystem-Based GW/Bethe-Salpeter Equation
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DOI：10.1021/acs.jctc.0c01307.png)
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Abstract
En 中文
Subsystem Density-Functional Theory and its extension to excited states, namely, subsystem Time-Dependent Density-Functional Theory, have been proven to be efficient and accurate fragmentation approaches for ground and excited states. In the present study we extend this approach to the subsystem-based description of total systems by means of GW and the Bethe-Salpeter equation (BSE). For this, we derive the working equations starting from a subsystem-based partitioning of the screened-Coulomb interaction for an arbitrary number of subsystems. Making use of certain approximations, we develop a parameter-free approach in which environmental screening contributions are effectively included for each subsystem. We demonstrate the applicability of these approximations by comparing quasi-particle energies and excitation energies from subsystem-based GW/BSE calculations to the supermolecular reference. Furthermore, we demonstrate the computational efficiency and the usefulness of this method for the description of photoinduced processes in complex chemical environments.
Keywords:
CONSTRAINED ELECTRON-DENSITY
KOHN-SHAM EQUATIONS
AB-INITIO CALCULATIONS
DIELECTRIC-CONSTANT
BASIS-SETS
OPTICAL-ABSORPTION
HOLE EXCITATIONS
EXCITED-STATES
FORMALISM
GW
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