Python-based orbital-free DFT code for large-scale materials simulations. Million-atom systems are approachable via highly efficient parallelization and algorithms (e.g., PME and novel OF-DFT solvers).
Shao, X., Jiang, K., Mi, W., Genova, A., & Pavanello, M. (2021). DFTpy: An efficient and object-oriented platform for orbital-free DFT simulations.WIREs Comput. Mol. Sci., 11(1), e1482. doi:10.1002/wcms.1482
Jiang, K., & Pavanello, M. (2021). Time-dependent orbital-free density functional theory: Background and Pauli kernel approximations.Phys. Rev. B, 103(24), 245102. doi:10.1103/PhysRevB.103.245102
Jiang, K., Shao, X., & Pavanello, M. (2021). Nonlocal and nonadiabatic Pauli potential for time-dependent orbital-free density functional theory.Phys. Rev. B, 104, 235110. doi:10.1103/PhysRevB.104.235110
Shao, X., Mi, W., & Pavanello, M. (2021). Efficient DFT Solver for Nanoscale Simulations and Beyond.J. Phys. Chem. Lett., 12(17), 4134-4139. doi:10.1021/acs.jpclett.1c00716
Fiedler, L., Moldabekov, Z. A., Shao, X., Jiang, K., Dornheim, T., Pavanello, M., & Cangi, A. (2022). Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory.Phys. Rev. Res., 4, 043033. doi:10.1103/PhysRevResearch.4.043033
Mi, W., Luo, K., Trickey, S. B., & Pavanello, M. (2023). Orbital-free density functional theory: An attractive electronic structure method for large-scale first-principles simulations.Chem. Rev., 123(21), 12039-12104. doi:10.1021/acs.chemrev.2c00758
Moldabekov, Z. A., Shao, X., Pavanello, M., Vorberger, J., Graziani, F., & Dornheim, T. (2023). Imposing correct jellium response is key to predict the density response by orbital-free DFT.Phys. Rev. B, 108(23), 235168. doi:10.1103/PhysRevB.108.235168
Rios-Vargas, V., Shao, X., Trickey, S. B., & Pavanello, M. (2024). Effective Wang-Teter kernels for improved orbital-free density functional theory simulations.Phys. Rev. B, 110(8), 085129. doi:10.1103/PhysRevB.110.085129
Moldabekov, Z. A., Shao, X., Pavanello, M., Vorberger, J., & Dornheim, T. (2025). Nonlocal vs local pseudopotentials affect kinetic energy kernels in orbital-free DFT.Electron. Struct., 7(1), 015006. doi:10.1088/2516-1075/adbf5a
Rios-Vargas, V., Oyeniyi, E., Shao, X., Fathelrahman Ibrahim Elsayed, W., Ogenyi, S. J., Okello, A., & Pavanello, M. (2026). Pseudopotentials for orbital-free DFT: Capturing nonlocality and correcting functional approximants.Phys. Rev. B, 113(12), 125124. doi:10.1103/PhysRevB.113.125124
