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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

  • Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure, Janis Timoshenko,  Atal Shivhare, Robert W. J. Scott, Deyu Lu and Anatoly I. Frenkel, Phys. Chem. Chem. Phys., 18, 19621, 2016.
  • Local representation of the electronic dielectric response function, Xiaochuan Ge and Deyu Lu, Phys. Rev. B 92, 241107(R), 2015.
  • Key Structure–Property Relationships in CO2 Capture by Supported Alkanolamines, Samuel A. Tenney, Deyu Lu, Feng He, Niv Levy, Uduwanage G.E. Perera, David E. Starr, Kathrin Mu¨ller, Hendrik Bluhm, Peter Sutter, J. Phys. Chem. C 118, 19252, 2014.
  • 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.
  • 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.