Data-Driven Many-Body Models for Molecular Fluids
- Type: Conference Presentation
- Conference Type: AIChE Annual Meeting
- Presentation Date: November 11, 2021
- Duration: 15 minutes
- Skill Level: Intermediate
- PDHs: 0.50
Two of the most challenging problems at the intersection of electronic structure theory and molecular dynamics simulations are the accurate representation of intermolecular interactions and the development of reduced-scaling algorithms applicable to large systems. To some extent, these two problems are antithetical, since the accurate calculation of non-covalent interactions typically requires correlated, post-Hartree-Fock methods whose computational scaling with respect to system size precludes the application of these methods to large systems. I will describe recent advances in the development and application of our data-driven many-body models for molecular fluids which exhibit chemical accuracy from the gas to the condensed phase.
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|AIChE Member Credits||0.5|
|AIChE Graduate Student Members||Free|
|AIChE Undergraduate Student Members||Free|