Abstract:
With the rapid advancements in high-performance computing and artificial intelligence, theoretical simulations have become integral part in the prediction of novel materials with tailored properties. This success relies on several distinct, but equally important developments that include
(a) advancements in the accuracy and scalability of electronic-structure theory methods enabling calculations for larger problem sizes with unprecedented accuracy,
(b) the development of novel methodologies to simulate material properties not addressable before,
(c) the establishment of high-throughput protocols to explore materials’ space at a scale for the creation of databases, and
(d) the exploitation of AI techniques that further accelerate such simulations and materials discovery by order of magnitudes.
This symposium seeks to advance our understanding of fundamental materials properties, elucidate the underlying mechanisms, and pave the way for the development of next generation electronic devices with enhanced performance, functionality and sustainability.
Lead Organizers:
Kayahan Saritas, Oak Ridge National Laboratory, saritask@ornl.gov
Christian Carbogno, Fritz Haber Institute, Berlin, Germany
Proposed Sessions/Topics:
(a) advancements in the accuracy and scalability of electronic-structure theory methods enabling calculations for larger problem sizes with unprecedented accuracy,
(b) the development of novel methodologies to simulate material properties not addressable before,
(c) the establishment of high-throughput protocols to explore materials’ space at a scale for the creation of databases, and
(d) the exploitation of AI techniques that further accelerate such simulations and materials discovery by order of magnitudes.
Sponsored By
