Foundation of one-particle reduced density matrix functional theory for excited states
Julia Liebert,
Federico Castillo,
Jean-Philippe Labbé
et al.
Abstract:In [arXiv:2106.02560] we proposed a reduced density matrix functional theory (RDMFT) for calculating energies of selected eigenstates of interacting many-fermion systems. Here, we develop a solid foundation for this so-called w-RDMFT and present the details of various derivations. First, we explain how a generalization of the Ritz variational principle to ensemble states with fixed weights w in combination with the constrained search would lead to a universal functional of the one-particle reduced density matr… Show more
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