Static Effective Hamiltonians for Molecular Systems
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Static Effective Hamiltonians for Molecular Systems through RPA-based downfolding
arXiv:2606.07287v1 Announce Type: new Abstract: Green's function-based downfolding methods construct effective Hamiltonians of reduced dimension that capture dynamical correlations of an electronic environment through effective potentials acting on the active space only. Using methods based on the constrained random phase approximation (cRPA) and moment RPA (mRPA), we construct static effective Hamiltonians that include screening through the environment.