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• W2954640423 abstract "The many-body expansion (MBE) and its extension to overlapping fragments, the generalized (G)MBE, constitute the theoretical basis for most fragment-based approaches for large-scale quantum chemistry. We reformulate the GMBE for use with embedding charges determined self-consistently from the fragment wave functions, in a manner that preserves the variational nature of the underlying self-consistent field method. As a result, the analytic gradient retains the simple “sum of fragment gradients” form that is often assumed in practice, sometimes incorrectly. This obviates (without approximation) the need to solve coupled-perturbed equations, and we demonstrate stable, fragment-based ab initio molecular dynamics simulations using this technique. Energy conservation fails when charge-response contributions to the Fock matrix are neglected, even while geometry optimizations and vibrational frequency calculations may yet be accurate. Stable simulations can be recovered by means of straightforward modifications introduced here, providing a general paradigm for fragment-based ab initio molecular dynamics." @default.
• W2954640423 created "2019-07-12" @default.
• W2954640423 creator A5052766760 @default.
• W2954640423 creator A5075913412 @default.
• W2954640423 creator A5085352453 @default.
• W2954640423 creator A5088736078 @default.
• W2954640423 date "2019-06-06" @default.
• W2954640423 modified "2023-09-26" @default.
• W2954640423 title "Variational Formulation of the Generalized Many-Body Expansion with Self-Consistent Charge Embedding: Simple and Correct Analytic Energy Gradient for Fragment-Based <i>ab Initio</i> Molecular Dynamics" @default.
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