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Deyu Lu

Staff Scientist | Theory and Computation


  • Electronic Structure Theory
  • Many-body perturbation theory
  • Structure, electronic and optical properties
  • Organic/inorganic interfaces

CFN Research Activities

My research interest is the development and application of first principle methods including density functional theory, time-dependent density functional theory, and many-body perturbation theory to study fundamental physical properties of materials. Current research topics include: 1. first principles description of van der Waals interactions, 2. model dielectric response functions, 3. structural and electronic properties of organic/inorganic interfaces, and 4. theoretical description of transition metal oxides in catalysis applications.


  • B.S.: Tsinghua University, China
  • Major: Physics
  • PhD: University of Illinois at Urbana-Champaign
    • Physics
    • Dissertation Title: Empirical nanotube model: Applications to water channel and nano-oscillators

Professional Appointments

  • Postdoctoral Research: University of California at Davis
    • Department of Chemistry
    • Research field: electronic structure theory

Selected Publications & Research Highlights

Ab initio calculations of absorption spectra of semiconducting nanowires within many-body perturbation theory, Yuan Ping, Dario Rocca, Deyu Lu and Giulia Galli, Phys. Rev. B, 85: 035316, 2012.

Ab initio calculations of optical absorption spectra: Solution of the Bethe-Salpeter equation within density matrix perturbation theory, Dario Rocca, Deyu Lu, and Giulia Galli, J. Chem. Phys., 133: 164109, 2010.

Iterative calculations of dielectric eigenvalue spectra, Hugh F. Wilson, Deyu Lu, Francois Gygi and Giulia Galli, Phys. Rev. B, 79: 245106, 2009.

Ab initio calculation of van der Waals bonded molecular crystals, Deyu Lu, Yan Li, Dario Rocca and Giulia Galli, Phys. Rev. Lett, 102: 206411, 2009.

Dielectric properties of ice and liquid water from first principle calculations, Deyu Lu, Francois Gygi and Giulia Galli, Phys. Rev. Lett., 100: 147601, 2008.