Peter A. Schultz Sandia Home

Multiscale Science Dept. 1444
Sandia National Laboratories, P.O. Box 5800, Mail Stop 1322, Albuquerque, NM 87185-1322
Voice: (505) 845-7771; Fax: (505) 845-7442; E-mail:



Projects/Research interests
  • High-performance computing in atomistic materials science
    Development and application of high-performance atomistic materials simulations methods, particularly first principles quantum mechanics for extended (bulk and surface) systems.
  • Quantum Electronic Structure Method Development: SeqQuest
    Principal architect of the QUEST suite of Gaussian-basis density functional theory (DFT) pseudopotential codes developed at Sandia, encompassing both fundamental physics methods and algorithm development, and optimized code implementation and parallelization. Emphasis on methods for supercell calculations of defects in materials, particularly proper treatment of electrostatic boundary conditions for charged and polar species.
  • Multiscale Material Simulations Methods Development
    Development of physics-based quantum-compatible semi-empirical potentials, integration of "multiscale" atomistic methods into a unified tool set, driven by problem needs. Challenge applications: radiation effects in electronic devices (defects and defect evolution in semiconductors, Si, GaAs, and other III-V's, defect chemistry and aging in bulk silica and at Si-SiO2 interfaces), chalcogenide phase-change materials for electronic memory devices (Ge-Sb-Te compounds), aging of metal hydrides, graphene.
  • General applications areas
    Chemical and electronic properties of defects in bulk oxides and semiconductors, amorphous materials, surface chemistry and catalysis, structural energetics of surface relaxations and bulk crystal phases.
  • Some past focus areas:
    • Nuclear energy waste forms, chemistry and disposition
      Methods and models for predicting aging and degradation of nuclear waste forms in engineered repositories (NEAMS), from electronic-atomistic through continuum models.
    • Electrochemistry with fields for battery applications
      Integrated predictive methods for modeling electrochemistry at electrode-electrolyte interfaces from first principles, coupling density functional theory and solvation models with full rigorous treatment of boundary conditions.
Background Selected publications ( Full publication list )
  • "Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space"
    Jonathan E. Moussa, Peter A. Schultz, and James R. Chelikowsky. J. Chem. Phys. 136, 204117 (2012).
  • "Defect level distributions and atomic relaxations induced by charge trapping in amorphous silica"
    Nathan L. Anderson, Ravi Pramod Vedula, Peter A. Schultz, Renee M. Van Ginhoven, and Alejandro Strachan, Appl. Phys. Lett. 100, 172908 (2012).
  • "Simple intrinsic defects in gallium arsenide"
    Peter A. Schultz and O. Anatole von Lilienfeld, Modelling Simul. Mater. Sci. Eng. 17, 084007/1-35 (2009).
  • "Theory of defect levels and the 'band gap problem' in silicon"
    Peter A. Schultz, Phys. Rev. Lett. 96, 246401/1-4 (2006).
  • "Designing meaningful density functional theory calculations in material science--A primer"
    Ann E. Mattsson, Peter A. Schultz, Michael P. Desjarlais, Thomas R. Mattsson, and Kevin Leung, Modelling Simul. Mater. Sci. Eng. 13, R1-R31 (2005).
    (Invited Topical Review article)
  • "Fast through-bond diffusion of nitrogen in silicon"
    P.A. Schultz and J.S.Nelson, Appl. Phys. Lett. 78, 736-738 (2001).
  • "Charged local defects in extended systems"
    P.A. Schultz, Phys. Rev. Lett. 84, 1942-1945 (2000).
  • "Local electrostatic moments and periodic boundary conditions"
    P.A. Schultz, Phys. Rev. B 60, 1551-1554 (1999).
  • "Bonding and brittleness in B2 structure 3d transition metal aluminides: Ionic, directional, or does it make a difference?"
    P.A. Schultz and J.W. Davenport, Scripta Metall. 27, 629 (1992).
  • "Toward understanding photoemission in K+CO coadsorption systems"
    P.A. Schultz, J. Vac. Sci. Technol. A 8, 2425 (1990).
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Advanced Device Technologies, Dept. 1425
Computing Research Center (1400)
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Last updated: January 22, 2014