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Deyu Lu
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.
Research Interest:
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.
Education:
- 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
All Publications:
- 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
Please forward all questions about this site to:
Pam Ciufo.
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