Videos

Anders Nikklasson - Quantum-Mechanical Molecular Dynamics for Distributed Computing and AI-hardware

Presenter
March 27, 2023
Abstract
Recorded 27 March 2023. Anders Nikklasson of Los Alamos National Laboratory presents "Quantum-Mechanical Molecular Dynamics for Distributed Computing and AI-hardware" at IPAM's Increasing the Length, Time, and Accuracy of Materials Modeling Using Exascale Computing workshop. Abstract: We present recent developments of graph-based electronic structure theory for distributed quantum-mechanical Born-Oppenheimer molecular dynamics simulations including tens-of-thousands of atoms, and how low-precision AI-hardware such as Tensor cores can be used to calculate the electronic structure with mixed-precision algorithms, while still providing accurate forces for a robust long-term energy stability. Learn more online at: http://www.ipam.ucla.edu/programs/workshops/workshop-i-increasing-the-length-time-and-accuracy-of-materials-modeling-using-exascale-computing/