The functionality of many materials is critically dependent on the integration of dissimilar components and on the interfaces that arise between them. It is thus essential to build simple, streamlined computational schemes for the prediction and design of multiple properties of broad classes of heterogeneous materials, by developing interoperable codes which can be efficiently coupled to each other to perform complex tasks. We discuss the development and use of interoperable first principles codes, including codes to perform first principles molecular dynamics, advanced sampling and electronic structure calculations based on many-body perturbation theory.

Extending the scope of quantum simulations by coupling first principles codes

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.