DFT-FE: Real-space DFT calculations using Finite Elements

What is DFT-FE? DFT-FE is a massively parallel real-space code written in C++ for first principles based materials modelling using Kohn-Sham density functional theory (DFT). It is based on adaptive finite-element discretization that handles pseudopotential and all-electron calculations in the same framework, accommodates periodic, non-periodic and semi-periodic boundary conditions, and incorporates scalable and efficient solvers for the solution of the Kohn-Sham equations. It is the workhorse behind the 2019 ACM Gordon Bell Prize Finalist nomination and the 2023 ACM Gordon Bell Prize.

The current DFT-FE development efforts span across the Computational Materials Physics Group (Prof. Vikram Gavini, Dr. Sambit Das) at the University of Michigan, Ann Arbor and the MATRIX lab (Prof. Phani Motamarri)at the Indian Institute of Science, Bangalore.

Download :   DFT-FE is open-source; Github repo. Current release version is 1.0.2    

Manual-current-release  Manual-development Know-hows of using DFT-FE, from installation instructions to setting up runs using DFT-FE .

Benchmark repository: Accuracy and performance benchmarks for a range of system sizes on many-core CPUs and GPUs are provided.

Authors :      The main developers hub is at the University of Michigan, Ann Arbor, USA and Indian Institute of Science, Bangalore, India

Help :            Join our discussion forum (open forum) or slack channel (by emailing  vikramg@umich.edu, phanim@iisc.ac.in, or dsambit@umich.edu)

Cite:             If you use DFT-FE in your scientific work, please cite the relevant publications (see Referencing)

About DFT-FE

Primary advances in DFT-FE:

DFT-FE capabilities: