Ziwei Chai

6PUBLICATIONS
7CO-AUTHORS
Theoretical quantum chemistryStatistical mechanics, physical combinatorics and mathematical aspects of condensed matterTransport properties and non-equilibrium processesData structures and algorithmsElectrochemistry
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Publications (6)

|Jul 13, 2026
An Efficient On-the-Fly Nonadiabatic Coupling Framework Integrated into CP2K.

|Jun 17, 2026
Stable, Fast, and Accurate Kohn-Sham Matrix Reconstruction in Gaussian Basis for Open-Shell Molecular and Condensed-Phase Systems via Density Matrix Penalization.

|Nov 10, 2025
Anisotropic Interface Continuum Solvation Model and the Finite-Element Anisotropic Poisson Solver.

Ziwei Chai, Sandra Luber

|Oct 03, 2024
Minimum Tracking Linear Response Hubbard and Hund Corrected Density Functional Theory in CP2K.

Ziwei Chai, Rutong Si, Mingyang Chen

|Sep 06, 2024
Grand Canonical Ensemble Approaches in CP2K for Modeling Electrochemistry at Constant Electrode Potentials.

Ziwei Chai, Sandra Luber

|Mar 06, 2024
Circumventing the Theoretical Scaling Relation Limit for the Oxygen Evolution Reaction.

Peijia Ding, Yufeng Xue, Ziwei Chai

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Frequent Collaborators

3 joint publications

Li-Min Liu

3 joint publications

Sandra Luber

2 joint publications

Gilberto Teobaldi

1 joint publications

Chuanjia Tong