In this talk, I will report recent developments and applications of the generalized energy-based fragmentation approach (GEBF) developed by our group for large molecules and condensed phase systems. The GEBF approach is a linear scaling technique that allows ab initio ground-state calculations feasible to very large systems and condensed phase systems at ordinary workstations. Within this approach, the ground-state energy (or properties) of a large molecule can be evaluated directly from the corresponding quantities of various “electronically embedded” subsystems. The GEBF approach has been established to be an efficient and reliable theoretical tool for investigating structures, relative stability, and properties of various complex systems. With specifically designed fragmentation schemes, the GEBF approach can be extended to treat metal-containing large supramolecular coordination complexes and ionic-liquid systems. The periodic version of the GEBF approach for systems with periodic boundary conditions (PBC-GEBF) has also been established. The PBC-GEBF approach has been employed to provide accurate descriptions on the lattice energies and structures of molecular crystals, vibrational and NMR spectra for various condensed phase systems.

Generalized energy-based fragmentation approach for large molecules and condensed phase systems

ACS Spring 2022

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