Thomas Koerzdoerfer

Former Postdoctoral Fellow


Office: MS&E 4202

Phone: (404) 385-8182


Research interests:

My research mainly focuses on density functional theory (DFT) and it's time-dependent extension (TDDFT). Here, my interest are twofold: Coming from a "fundamental DFT" background, I am interested in the development and improvement of novel DFT/TDDFT methodologies and functionals. Working as a postdoctoral fellow in the Brédas group, my recent projects put emphasis on the application of novel DFT/TDDFT methods and functionals to challenging materials to be used in organic photovoltaics and organic LEDs. My current research projects include:

  • Symmetry breaking and charge (de)localization in organic mixed valence systems.
  • Linear and nonlinear optical response of novel chromophores for all-optical switching.
  • Application of self-interaction corrections and range-separated hybrid functionals to organic pi-conjugated systems.
  • The combination of DFT and (angular-resolved) photoelectron spectroscopy.
Selected publications:
  • Electrical Response of Molecular Systems: The Power of Self-Interaction Corrected Kohn-Sham Theory,
    T. Körzdörfer, M. Mundt, and S. Kümmel, Phys. Rev. Lett. 100, 133004 (2008).
  • Self-interaction correction and the optimized effective potential,
    T. Körzdörfer, M. Mundt, and S. Kümmel, J. Chem. Phys. 129, 014110 (2008).
  • When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors,
    T. Körzdörfer and S. Kümmel, Phys. Rev. B 79, 201205(R) (2009).
  • Single-particle and quasiparticle interpretation of Kohn-Sham and generalized Kohn-Sham eigenvalues for hybrid functionals,
    T. Körzdörfer and S. Kümmel, Phys. Rev. B 82, 155206 (2010).

Publications in the Brédas Group:

  • On the Relationship Between Bond-Length Alternation and Many-Electron Self-Interaction Error, Koerzdoerfer, T; Parrish, R; Sears, J; Sherrill, CD; Bredas, JL, Journal Of Chemical Physics, 137, 124305 [2012]
  • Assessment of the Performance of Tuned Range-Separated Hybrid Density Functionals in Predicting Accurate Quasiparticle Spectra, Koerzdoerfer, T; Parrish, RM; Marom, N; Sears, JS; Sherrill, CD; Bredas, JL, Physical Review B, 86, 205110-1-205110-9 [2012]
  • Orbital Instabilities and Triplet States from Time-Dependent Density Functional Theory and Long-Range Corrected Functionals, Sears, JS; Koerzdoerfer, T; Zhang, C; Bredas, JL, Journal Of Chemical Physics, 135, 151103 [2011]
  • Long-Range Corrected Hybrid Functionals for π-Conjugated Systems: Dependence of the Range-Separation Parameter on Conjugation Length, Koerzdoerfer, T; Sears, JS; Sutton, C; Bredas, JL, Journal Of Chemical Physics, 135, 204107 [2011]