The many-body expansion offer an attractive approach for the treatment of large molecular systems, such as molecular clusters and crystals, with quantum-chemical methods. Conventionally, the many-body expansion is performed for the total energy, but often suffers from a slow convergence with respect to the expansion order. We have recently established a density-based many-body expansion (db-MBE) as a promising alternative approach [1,2]. By performing the many-body expansion for the electron density instead of the energy and by inserting the resulting total electron density into the energy functional of density-functional theory, one can derive a density-based energy correction, which in principle accounts for all higher order polarization effects. In this talk, I will discuss the connection of the db-MBE and the framework of subsystem density-functional theory. Furthermore, I will highlight recent applications of the db-MBE to water clusters [2] and ion-water clusters [3] as well as first applications of the db-MBE in combination with coupled cluster methods [4]. These examples show that already a density-based two-body expansion is able to reproduce interaction energies per fragment within chemical accuracy, and is able to accurately predict the energetic ordering as well as the relative interaction energies of different isomers of water and ion-water clusters.

Biphenyl acid and aryl hydroxypyrimidinone derivatives as APJ receptor agonists

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.