The resulting DNN-MBDQ model only relies on ab initio-derived quantities as the introduced quadrupole polarizabilities are recursively retrieved from dipole ones, in turn modeled via the Tkatchenko–Scheffler method. Indeed, we extend our recently proposed Deep Learning-aided many-body dispersion (DNN-MBD) model to quadrupole polarizability (Q) terms using a generalized Random Phase Approximation (RPA) formalism, thus enabling the inclusion of van der Waals contributions beyond dipole. This new correction approach reduces further the errors of popular Density Functional Theory functionals compare to reference CCSD(T)/CBS) computations. Just published (Open Access) in the Journal of Physical Chemistry Letters #newarticle: Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory. Sign Up for Free C-Suite Spotlight Email Newsletter at #leadership #csuite Sallé (Proofpoint), David Brolsma (WP Engine), Luke Armstrong (F45 Training), Edward Logan (Sport Clips Haircuts), Erich Sanchack (Digital Realty), Bart Kalsu (SolarWinds), Joy Corso (Vonage), David Lesniak (Personiv), Kevin Hansel (SailPoint), Mark Frates (Childcare Network), Paul Ohls (Sprinklr). Mike Blom (HCA Central West Texas), Glen Robson (Dell), Greg Nelson (TotalEnergies), Michael Hutchison (Teleperformance), CY Kao (Foxconn), Rhonda Gass (Stanley Black & Decker), Zach Kirkhorn (Tesla), Lauren Suarez (Encompass Health), Baloo Eledath (Bass Pro Shops), Lisa Su (AMD), Philip Busker (Mattress Firm), William McKinney (Sevita), Thomas Deitrich (Itron), Janet Cinfio (Acxiom), Blake P. Its strong economy is driven by an educated, diverse, and growing talent pool. Austin is known as the “Live Music Capital of the World,” but that's just the beginning. C-Suite Spotlight is pleased to announce The Top 25 Executives of Austin for 2023.
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |