Team > Lucas Wagner
Lucas Wagner
University of Illinois at Urbana-Champaign
Web pages:

  • Ph.D., North Carolina State University, 2006
  • M.S., Biomedical and Electrical Engineering, University of Michigan
  • B.S., North Carolina State University, 2002
Academic Positions:
  • Research Scientist, Physics, University of Illinois at Urbana-Champaign, 2011-present.
Research Interests:
  • I am interested in using high performance computation to simulate complex systems, and draw physical insights from those simulations. One major example of this is using quantum Monte Carlo calculations to accurately describe the wave functions of realistic models of electrons and nuclei, including the correlations that electrons have with one another. I am particularly interested in drawing conceptual information about how the electrons move in a correlated way. I have also investigated the disordered system amorphous silicon by generating many potential configurations of disordered silicon atoms and examining their properties. By doing this (with my coworkers), we were able to find surprising new configurations of atoms that may be responsible for the trap-dominated hole transport found in that system.

Selected Publications:
  • "Effect of electron correlation on the electronic structure and spin-lattice coupling of high-Tc cuprates: Quantum Monte Carlo calculations. Phys. Rev. B 90, 125129 (2014)
  • "The mechanism of metal-insulator transition in vanadium dioxide from a first-principles quantum Monte Carlo perspective'' Huihuo Zheng and L.K. Wagner arXiv:1310.1066
  • "Quantum Monte Carlo for Ab Initio Calculations of Energy-Relevant Materials" Lucas K. Wagner. International Journal of Quantum Chemistry (2013)
  • "Point-Defect Optical Transitions and Thermal Ionization Energies from Quantum Monte Carlo Methods: Application to F-center Defect in MgO" Elif Ertekin, Lucas K. Wagner, Jeffrey C. Grossman. Phys. Rev. B 87 155210 (2013)
  • "Origins of structural hole traps in hydrogenated amorphous silicon" E. Johlin, L.K. Wagner, T. Buonassisi, J.C. Grossman. Phys. Rev. Lett. 110 146805 (2013)
  • "Types of single particle symmetry breaking in transition metal oxides due to electron correlation" L.K. Wagner. J. Chem. Phys. 138, 094106 (2013)
  • "Tuning metal hydride thermodynamics via size and composition: Li–H, Mg–H, Al–H, and Mg–Al–H nanoclusters for hydrogen storage" L. K. Wagner , E. H. Majzoub , M. D. Allendorf, and J. C. Grossman. Phys. Chem. Chem. Phys 14, 6611-6616 (2012)
  • "Quantum Monte Carlo for minimum energy structures" L.K. Wagner and J.C. Grossman. Phys. Rev. Lett. 104 210201 (2010)
  • "Theoretical Study of Electronic and Atomic Structures of (MnO)(n)" H. Kino, L.K. Wagner, and L. Mitas. Journal of Computational and Theoretical Nanoscience 6 2583 (2009)
  • "QWalk: A quantum Monte Carlo program" L.K. Wagner, M. Bajdich, and L. Mitas. Journal of Computational Physics 228 3390 (2009)
  • "A microscopic description of light induced defects in amorphous silicon solar cells" L.K. Wagner and J.C. Grossman. Phys. Rev. Lett. 101, 265501 (2008)
  • "Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo" M. Bajdich, L. Mitas, L.K. Wagner, K.E. Schmidt. Phys. Rev. B 77 115112 (2008)
  • "Transition Metal oxides using quantum Monte Carlo" L.K. Wagner. J. Phys.: Condens. Matter 19 343201 (2007)
  • "Energetics and Dipole Moment of Transition Metal Monoxides by Quantum Monte Carlo" L.K. Wagner and L. Mitas. J. Chem Phys. 126 034105 (2007)
  • "Hartree-Fock versus quantum Monte Carlo study of persistent current in a one-dimensional ring with single scatterer" P Vagner, M. Mosko, R. Nemeth, L. Wagner, and L. Mitas. Physica E 32 350 (2006)
  • "Pfaffian Pairing Wave Functions in Electronic-Structure Quantum Monte Carlo Simulations" M. Bajdich, L. Mitas, G. Drobny, L. K. Wagner, and K. E. Schmidt. Phys Rev Lett 96 130201 (2006)
  • "Investigation of nodes of fermionic wave functions" L. Mitas, G. Drobny,M.Bajdich, and L.K. Wagner. Condensed Matter Theories 20 423 (2006)
  • "Approximate and exact nodes of fermionic wavefunctions: Coordinate transformations and topologies'' M. Bajdich, L. Mitas, G. Drobny, and L. K. Wagner. Physical Review B 72 075131 (2005)
  • "A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules'' L. Wagner, L. Mitas. Chemical Physics Letters 370 412 (2003)
  • "Observation of a Magic Discret Family of Ultrabright Si Nanoparticles'' Belomoin, J. Therrien, A. Smith, S. Rao, R. Twesten, S. Chaieb, M. Nayfeh, L. Wagner, and L. Mitas. Applied Physics Letters 80 841 (2002)
  • "Effects of Surface Termination on the Band Gap of Ultrabright Si29 Nanoparticles: Experiments and Computational Models'' G. Belomoin, E. Rogozhina, J. Therrien, P. Braun, L. Abuhassan, M. Nayfeh, L. Wagner, and L. Mitas. Physical Review B 65 193406 (2002)