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).