Ab initio parametrization of distributed polarizable force fields via per-atom polarizability tensors and a message-passing GNN for scalable prediction on small organic molecules.
\ Hunt , \ and\ author Christian \ Schröder ,\ title title Evaluating excited state atomic polarizabilities of chromophores , \ 10.1039/C7CP08549D journal journal Phys
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The paper establishes an exact N-centered ensemble DFT formalism unifying neutral and charged excitations and introduces three practical strategies: weight-dependent scaling of ground-state functionals, quasi-degenerate ensemble perturbation theory, and quantum bath embedding for excited states.
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Ab initio parametrization of distributed polarizable force fields
Ab initio parametrization of distributed polarizable force fields via per-atom polarizability tensors and a message-passing GNN for scalable prediction on small organic molecules.