Data-Driven Many-Body Models for Molecular Fluids

Source: AIChE
  • Type:
    Conference Presentation
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    AIChE Member Credits 0.5
    AIChE Members $19.00
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    Non-Members $29.00
  • Conference Type:
    AIChE Annual Meeting
  • Presentation Date:
    November 11, 2021
  • Duration:
    15 minutes
  • Skill Level:
    Intermediate
  • PDHs:
    0.50

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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 Members $19.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
Non-Members $29.00
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