Zurich at blue hour Zurich, December 2022
  • Home
  • Research
  • Software
  • Publications
  • CV

Software

CP2K

I contribute to the development and maintenance of several modules in CP2K. Details can be found on the CP2K GitHub repository and on my GitHub profile.

Visit the CP2K project

Contact

Ziwei Chai
Assistant Professor
Great Bay University

chaizw@gbu.edu.cn

Academic profiles

  • GitHub
  • ResearchGate
  • Google Scholar
  • ORCID

Recent publications

  • Kohn Sham matrix reconstruction via density matrix penalization
  • Anisotropic interface continuum solvation and finite element electrostatics
  • Solvent aware SCCS
  • Grand canonical constant potential methods in CP2K
  • Minimum tracking linear response DFT+U+J in CP2K

Research topics

constant potential DFT electrochemical interfaces continuum solvation finite element electrostatics DFT+U+J polarons inverse DFT CP2K development

© 2026 Ziwei Chai