DFT-FE Workshop 2026

DFT-FE Code: Methods, Modeling and Applications

Dates: 7–8 February 2026

Venue: Department of Computational and Data Sciences, IISc Bengaluru

Mode: In-person

Participants: ~40 (selection-based)

About the Workshop

This two-day workshop focuses on DFT-FE, a massively parallel real-space density functional theory (DFT) open-source code based on adaptive finite-element discretization for large-scale ab initio calculations.

DFT-FE supports pseudopotential and all-electron calculations within a unified framework, accommodates periodic, non-periodic, and semi-periodic boundary conditions, and incorporates scalable solvers for the Kohn–Sham equations. The code has been used in large-scale scientific applications and was the workhorse behind the 2019 ACM Gordon Bell Prize finalist nomination and the 2023 ACM Gordon Bell Prize.

The workshop aims to introduce researchers to DFT-FE’s methods, capabilities, and practical usage, with an emphasis on hands-on learning and real-world applications.

Objectives

The primary objectives of the workshop are to:

• Introduce the theoretical foundations of real-space finite-element DFT

• Provide an overview of the DFT-FE code architecture and capabilities

• Enable participants to run and analyze DFT-FE simulations through hands-on sessions

• Demonstrate applications of DFT-FE to materials and chemical systems

• Build a user community ahead of DFT-FE deployment on NSM systems

Who should attend this workshop?

The workshop is intended for:

• Faculty members and researchers in computational materials science or chemistry

• PhD students and advanced postgraduate students involved in computational research

• Industrial researchers interested in large-scale electronic structure calculations and HPC-enabled DFT

• A basic familiarity with density functional theory and computational workflows is recommended.

Workshop Format

The workshop will include:

• Introductory lectures on DFT and real-space finite-element methods

• Guided walkthrough of the DFT-FE codebase and workflows

• Hands-on sessions and demonstrations using representative systems

• Discussion of best practices, HPC scaling considerations, and applications

Resource Personnel (Current users and potential early adopters of DFT-FE)

1. Prof. Phani Motamarri, Department of Computational and Data Sciences, IISc Bangalore

2. Dr. Sambit Das, University of Michigan Ann Arbor, USA

3. Prof. Vikram Gavini, University of Michigan Ann Arbor, USA

4. Prof. Ananth Govind Rajan, Department of Chemical Engineering, IISc Bangalore

5. Prof. Sai Gautam Gopalakrishnan, Department of Materials Science and Engineering, IISc Bangalore

6. Prof. Nisanth Nair, Department of Chemistry, IIT Kanpur

7. Prof. Gour P. Das, Research Institute for Sustainable Energy (RISE), TCG Crest, Kolkata

8. Prof. Sudarshan Vijay, Department of Chemical Engineering, IIT Bombay

9. Prof. Minoru Otani, University of Tsukuba, Japan

10. Dr. Krishnamohan Tekkapet, Korean Institute of Science and Technology, South Korea

There will be talks by a few of the above faculty about the use cases of DFT-FE and/or the relevance of DFT in energy storage, catalysis, and other applications where large-scale DFT can significantly impact predictive materials design.

Workshop Organizing Team

1. Prof. Phani Motamarri, Department of Computational and Data Sciences, IISc Bangalore

2.  Kartick Ramakrishnan, PhD Student, Department of Computational and Data Sciences, IISc Bangalore

3.  Nikhil Kodali, PhD Student, Department of Computational and Data Sciences, IISc Bangalore

4. Srinibas Nandi, PhD Student, Department of Computational and Data Sciences, IISc Bangalore

5. Nishant Gupta, PhD Student, Department of Computational and Data Sciences, IISc Bangalore

6. Gourab Panigrahi, PhD Student, Department of Computational and Data Sciences, IISc Bangalore

7. Mehul Darak, BS Student, Materials Science, IISc Bangalore

Registration

Last date to register: 1 January 2026

Participants selected by: 7 January 2026 (tentative)

Participation is limited and selection-based. Interested participants are required to submit a short statement of interest during registration.

[Register Here ]

Travel and Accommodation

Selected participants (Faculty / Scientists / Students) will be provided with:

• Travel support by rail (two-way, III AC class)

• Accommodation during the workshop period (including one day prior and the last day)

• Further details will be communicated to selected participants.

Funding/Sponsors

• Axis Bank Center for Mathematics and Computing

• National Supercomputing Mission (CDAC, Pune)

Contact

For queries related to the workshop or registration, please contact:

Dr. Phani Motamarri 

More details about DFT-FE

DFT-FE