From July 24 to 28, 2023, the New Approaches and Machine learning Methods for Ab initio calculations: NAMMA Psi-k Workshop 2023 will be held in the Indian Institute of Science (IISc) and the Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR) in Bengaluru. The organizers of this workshop are:
Gour P Das, Research Institute for Sustainable Energy (RISE), TCG CREST, Kolkata
Ananth Govind Rajan, Department of Chemical Engineering, IISc Bengaluru
Manish Jain, Department of Physics, IISc Bengaluru
Phani Motamarri, Department of Computational and Data Sciences, IISc Bengaluru
Shobhana Narasimhan, Theoretical Sciences Unit, JNCASR Bengaluru
The workshop plans to introduce students from around the country to the use of machine learning and other data-driven approaches in computational materials science. The workshop will have pedagogical lectures, hands-on computational sessions, and research lectures from leading researchers from India and around the world.
Computational materials science aims to design novel materials for specific applications, using a process of ‘rational materials design’. The principal theoretical tool for this is quantum-mechanical density functional theory. Since (in principle) the only input to these calculations is atomic numbers and atomic masses, these calculations are also known as ab initio or first-principles calculations. In recent years, the field has been transformed by the introduction of high-throughput and big-data approaches and the use of machine learning and artificial intelligence. Our workshop will start from the basics and go on to include some sophisticated recent work in the field.
This workshop is being organized jointly by the Indian Institute of Science, the Jawaharlal Nehru Centre for Advanced Scientific Research, TCG CREST, Kolkata and the Psi-k Network (https://psi-k.net/).