In scientific works, where results to some part are obtained using DFT-FE, please cite the following articles:

• Phani Motamarri, Sambit Das, Shiva Rudraraju, Krishnendu Ghosh, Denis Davydov, Vikram Gavini,  DFT-FE: A massively parallel adaptive finite-element code for large-scale density functional theory calculations, Comput. Phys. Commun. 246, 106853 (2020). 

• Phani Motamarri, Michael. R. Nowak, Kenneth Leiter, Jaroslaw Knap, Vikram Gavini: Higher-order adaptive finite-element methods for Kohn-Sham density functional theory, J. Comp. Phys. 253, 308-343 (2013). 

For DFT calculations using GPUs, we also request you to cite the following:

• Sambit Das, Phani Motamarri, Vishal Subramanian, David M. Rogers, Vikram Gavini, DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization, Comput. Phys. Commun. 280, 108473 (2022). 

For geometry optimization, please also cite the following:

• Phani Motamarri, Vikram Gavini: Configurational forces in electronic structure calculations using Kohn-Sham density functional theory,  Phys. Rev. B 97, 165132 (2018).
  
  

For low-rank approximation of the dielectric matrix SCF preconditioner , please also cite the following:

• Sambit Das, Vikram Gavini: Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low-rank approximation of the dielectric matrix, Physical Review B, 107, 125133 (2023).

DFT-FE uses the following open-source software packages: deal.II, p4est, libxc and ELPA. The references corresponding to these packages are given below:

1. Alzetta, G., Arndt, D., Bangerth, W., Boddu, V., Brands, B., Davydov, D., ... & Wells, D. (2018). The deal. II library, version 9.0. Journal of Numerical Mathematics, 26(4), 173-183.

2. Burstedde, C., Wilcox, L. C., & Ghattas, O. (2011). p4est: Scalable algorithms for parallel adaptive mesh refinement on forests of octrees. SIAM Journal on Scientific Computing, 33(3), 1103-1133.

3. Lehtola, S., Steigemann, C., Oliveira, M. J., & Marques, M. A. (2018). Recent developments in libxc—A comprehensive library of functionals for density functional theory. SoftwareX, 7, 1-5.

4. Marek, A., Blum, V., Johanni, R., Havu, V., Lang, B., Auckenthaler, T., Heinecke, A., Bungartz, H.J. and Lederer, H.,  (2014). The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science. Journal of Physics: Condensed Matter, 26(21), 213201.