Publications

The asterisk marks the corresponding author.

Journal articles

1. Stable, Fast, and Accurate Kohn Sham Matrix Reconstruction in Gaussian Basis for Open Shell Molecular and Condensed Phase Systems via Density Matrix Penalization.
   Ziwei Chai^* and Sandra Luber.
   Journal of Chemical Theory and Computation, 2026, Article ASAP. DOI: 10.1021/acs.jctc.6c00580.
2. Anisotropic Interface Continuum Solvation Model and the Finite Element Anisotropic Poisson Solver.
   Ziwei Chai^* and Sandra Luber.
   Journal of Chemical Theory and Computation, 2025, 21, 11747–11760. DOI: 10.1021/acs.jctc.5c01517.
3. Functional Analytic Derivation and CP2K Implementation of the SCCS Model Based on the Solvent Aware Interface.
   Ziwei Chai^* and Sandra Luber.
   Computer Physics Communications, 2025, 311, 109563. DOI: 10.1016/j.cpc.2025.109563.
4. Grand Canonical Ensemble Approaches in CP2K for Modeling Electrochemistry at Constant Electrode Potentials.
   Ziwei Chai^* and Sandra Luber^*.
   Journal of Chemical Theory and Computation, 2024, 20, 8214–8228. DOI: 10.1021/acs.jctc.4c00671.
5. Minimum Tracking Linear Response Hubbard and Hund Corrected Density Functional Theory in CP2K.
   Ziwei Chai, Rutong Si, Mingyang Chen, Gilberto Teobaldi, David D. O'Regan, and Li Min Liu^*.
   Journal of Chemical Theory and Computation, 2024, 20, 8984–9002. DOI: 10.1021/acs.jctc.4c00964.
6. Subspace Occupancy Constraining Potentials for Modeling Polaron Formation.
   Ziwei Chai, Gilberto Teobaldi, Rutong Si, and Li Min Liu^*.
   The Journal of Physical Chemistry C, 2021, 125, 26354–26362. DOI: 10.1021/acs.jpcc.1c07709.