Embeddings: the contributions of Cesare Pisani, the existing schemes, the open problems, the perspectives.

Mauro Causà


Dipartimento di Chimica, Università di Napoli Federico II, Complesso Universitario Monte S. Angelo

Via Cintia, I-80126 Napoli, Italy

The connection of local and non-local quantum mechanical description is the general and unresolved problem common to all embedding schemes: ONIOM methods, Density Functional Embedding, Fragment MO, One-Particle-Green-Function methods.

In the talk the difficulties for reaching the solution of the embedding problems will be addressed, with particular attention to the analysis performed by Cesare Pisani. Some of the available embedding scheme will be applied to a test case, a simple reaction on a graphene vacancy.