Research conducted with DFTK

The following publications report research employing DFTK as a core component. Feel free to drop us a line if you want your work to be added here.

• X. Gonze, C. Tantardini, A. Levitt. Low-temperature behavior of density-functional theory for metals based on density-functional perturbation theory and Sommerfeld expansion Physical Review B 113, 035125 (2026). (Computational script)

• X. Quan, H. Chen. Stochastic Density Functional Theory Through the Lens of Multilevel Monte Carlo Method (2025).

• D. Petersheim, J.-F. Pietschmann, J. Püschel, K. Ruess. Neural Network Acceleration of Iterative Methods for Nonlinear Schrödinger Eigenvalue Problems (2025).

• A. Levitt, D. Lundholm, N. Rougerie. Magnetic Thomas-Fermi theory for 2D abelian anyons (2025).

• D. Petersheim, J. Püschel, T. Stykel. Energy-adaptive Riemannian Conjugate Gradient method for density functional theory (2025). (Implementation).

• A. Bordignon, G. Dusson, E. Cancès, G. Kemlin, R. A. L. Reyes and B. Stamm. Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals (2024). (Supplementary material and computational scripts).

• M. F. Herbst, V. H. Bakkestuen, A. Laestadius. Kohn-Sham inversion with mathematical guarantees Phys. Rev. B, 111, 205143 (2025). ArXiv:2409.04372. (Supplementary material and computational scripts).

• J. Cazalis. Dirac cones for a mean-field model of graphene Pure and Appl. Anal., 6, 1 (2024). ArXiv:2207.09893. (Computational script).

• E. Cancès, G. Kemlin, A. Levitt. A Priori Error Analysis of Linear and Nonlinear Periodic Schrödinger Equations with Analytic Potentials J. Sci. Comp., 98, 25 (2024). ArXiv:2206.04954.

• E. Cancès, L. Garrigue, D. Gontier. A simple derivation of moiré-scale continuous models for twisted bilayer graphene Physical Review B, 107, 155403 (2023). ArXiv:2206.05685.

• G. Dusson, I. Sigal and B. Stamm. Analysis of the Feshbach-Schur method for the Fourier spectral discretizations of Schrödinger operators Mathematics of Computation, 92, 217 (2023). ArXiv:2008.10871.

• E. Cancès, G. Dusson, G. Kemlin and A. Levitt. Practical error bounds for properties in plane-wave electronic structure calculations SIAM Journal on Scientific Computing, 44, B1312 (2022). ArXiv:2111.01470. (Supplementary material and computational scripts).

• E. Cancès, G. Kemlin and A. Levitt. Convergence analysis of direct minimization and self-consistent iterations SIAM Journal on Matrix Analysis and Applications, 42, 243 (2021). ArXiv:2004.09088. (Computational script).

• M. F. Herbst, A. Levitt and E. Cancès. A posteriori error estimation for the non-self-consistent Kohn-Sham equations. Faraday Discussions, 224, 227 (2020). ArXiv:2004.13549. (Reference implementation).