Theory & Computation
Deyu Lu received his Ph.D in physics at the University of Illinois at Urbana-Champaign in 2005. He worked as a postdoctoral researcher at University of California, Davis with Prof. Giulia Galli, where he developed his interest in first principle electronic structure theory. He joined the Theory & Computation group at CFN as an assistant physicist in 2010. At CFN, he provides support for CFN users, with state-of-art ab initio methods (e.g., density functional theory and many-body perturbation theory), to characterize structural, electronic, and optical properties of nanomaterials.
My research interest is to develop and apply first principle methods under the frameworks of density functional theory (DFT), time-dependent density functional theory (TDDFT), and many-body perturbation theory (MBPT) to study fundamental physical properties of materials. Current research topics include:
1. Model van der Waals dispersion interactions with adiabatic connection fluctuation-dissipation theorem;
2. Develop efficient computational techniques to perform GW calculations to accurately align electronic energy levels;
3. Develop new techniques to solve the Bethe-Salpeter equation (BSE) to investigate the optical response of nanostructures.
- Ph.D. 2005: physics, University of Illinois at Urbana-Champaign
- M.S. 2000: physics, Chinese Academy of Sciences
- B.S. 1997: physics, Tsinghua University, China
- 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.
- Power series expansion of the RPA correlation energy: The role of the third- and higher-order contributions, Deyu Lu, Huy-Viet Nguyen, Giulia Galli, J. Chem. Phys., 133: 154110, 2010.
- Van der Waals interactions in molecular assemblies from first-principles calculations, Yan Li, Deyu Lu, Huy-Viet Nguyen and Giulia Galli, J. Phys. Chem. A , 114: 1944-1952, 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.
- Calculation of quasi-particle energies of aromatic self-assembled monolayers on Au(111), Yan Li, Deyu Lu and Giulia Galli, J. Chem. Theory Comput., 5: 881, 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.
- Microscopic Characterization of the Interface between Aromatic Isocyanides and Au(111): a First-Principles Investigation, Yan Li, Deyu Lu, Sally A. Swanson, J. Campbell Scott and Giulia Galli J. Phys. Chem. C, 112: 6413-6421, 2008.
- The role of molecular modeling in bionanotechnology, Deyu Lu, Aleksei Aksimentiev, Amy Y. Shih, Eduardo Cruz-Chu, Peter L. Freddolino, Anton Arkhipov, and Klaus Schulten, Phys. Biol., 3:S40-S53, 2006.
- Ion-nanotube terahertz oscillator, Deyu Lu, Yan Li, Umberto Ravaioli, and Klaus Schulten. Phys. Rev. Lett., 95:246801, 2005.
- Empirical nanotube model for biological applications, Deyu Lu, Yan Li, Umberto Ravaioli, and Klaus Schulten, J. Phys. Chem. B, 109:11461-11467, 2005.
- Screening of water dipoles inside finite-length armchair carbon nanotubes, Yan Li, Deyu Lu, Slava V. Rotkin, Klaus Schulten, and Umberto Ravaioli, J. Comput. Electron., 4:161-165, 2005.
- Finite-size effect and wall polarization in a carbon nanotube channel, Deyu Lu, Yan Li, Slava V. Rotkin, Umberto Ravaioli, and Klaus Schulten, Nano Lett., 4:2383-2387, 2004.
- Electronic structure and dielectric behavior of finite-length single-walled carbon nanotubes, Yan Li, Deyu Lu, Slava V. Rotkin, Umberto Ravaioli, and Klaus Schulten, Proceedings of the Fourth IEEE Conference on Nanotechnology, Munich, Germany, 373-375, 2004.
- Excitation migration in trimeric cyanobacterial photosystem I, Melih Sener, Sanghyun Park, Deyu Lu, Ana Damjanovic, Thorsten Ritz, Petra Fromme and Klaus Schulten, J. Chem. Phys., 120:11183-11195, 2004.
- Glycerol conductance and physical asymmetry of the Escherichia coli glycerol facilitator GlpF, Deyu Lu, Paul Grayson, and Klaus Schulten, Biophys. J., 85:2977-2987, 2003.
- Reaction paths based on mean first-passage times, Sanghyun Park, Melih Sener, Deyu Lu, and Klaus Schulten, J. Chem. Phys., 119:1313-1319, 2003.
- Robustness and optimality of light harvesting in cyanobacterial photosystem I, Melih Sener, Deyu Lu, Thorsten Ritz, Sanghyun Park, Petra Fromme and Klaus Schulten, J. Phys. Chem. B,106: 7948-7960, 2002.
- Phonon modes in InAs quantum dots, Shang-Fen Ren, Deyu Lu, G. Qin, Phys. Rev. B, 63:195315, 2001.
- Optical-phonon modes and Frohlich potential in quantum dot, Deyu Lu, Bang-fen Zhu, Solid State Comm., 115:313-317, 2000.
- Quantum confinement of phonon modes in GaAs quantum dots, Shang-Fen Ren, Zong-Quan Gu, Deyu Lu, Solid State Comm., 113:273-277, 1999.
Last Modified: April 16, 2013
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