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Peter A. Schultz

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, development of user interfaces, 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.
  • 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.
  • 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.

Background

    2008-present: Executive Editorial Board, Modelling and Simulation in Materials Science and Engineering
    1992-present: Technical Staff, Sandia National Laboratories

    1982: B.A. in Physics and Mathematics, Northwestern University
    1988: Ph.D. in Physics, Univ. of Pennsylvania (Thesis Advisor: Richard P. Messmer)

Publications

  1. "A valence bond theory of off-center impurities in silicon"
    R.P Messmer and P.A. Schultz, Solid State Commun. 52, 563 (1984).
  2. "Valence bond theory of off-center impurities in silicon: Substitutional nitrogen"
    P.A. Schultz and R.P. Messmer, Phys. Rev. B 34, 2532 (1986).
  3. "Theoretical evidence for 'bent-bonds' in the CO2 molecule"
    R.P. Messmer, P.A. Schultz, R.C. Tatar, and H.-J. Freund, Chem. Phys. Lett. 126, 176 (1986).
  4. "New theoretical description of the carbon-carbon triple bond"
    R.P. Messmer and P.A. Schultz, Phys. Rev. Lett. 57, 2653 (1986).
  5. "A generalized valence bond description of the bonding in [1.1.1]propellane"
    R.P. Messmer and P.A. Schultz, J. Am. Chem. Soc. 108, 7407 (1986).
  6. "Are there pi bonds in benzene?"
    P.A. Schultz and R.P. Messmer, Phys. Rev. Lett. 58, 2416 (1987).
  7. "K-CO on transition metals: A local ionic interaction"
    P.A. Schultz, C.H. Patterson, and R.P. Messmer, J. Vac. Sci. Technol. A 5, 1061 (1987).
  8. "Letter to the Editor"
    R.P. Messmer and P.A. Schultz, Nature 329, 492 (1987).
  9. "Reply to Comment on 'New theoretical description of the carbon-carbon triple bond' "
    R.P. Messmer and P.A. Schultz, Phys. Rev. Lett. 60, 860 (1988).
  10. "Generalized valence bond description of multiple bonds"
    P.A. Schultz and R.P. Messmer, J. Am. Chem. Soc. 110, 8258 (1988).
  11. "Shifts in XPS levels in ionic adsorbate levels due to electrostatic effects"
    P.A. Schultz and R.P. Messmer, Surf. Sci. 209, 229 (1989).
  12. "Photoelectron spectroscopy and chemical bonding from a valence bond viewpoint"
    R.P. Messmer, P.A. Schultz, C.H. Patterson, and H. Wang, in "The challenge of d and f electrons", edited by D.R. Salahub and M.C. Zerner (ACS, Washington DC, 1989).
  13. "Toward understanding photoemission in K+CO coadsorption systems"
    P.A. Schultz, J. Vac. Sci. Technol. A 8, 2425 (1990).
  14. "Long-range poisoning of D2 dissociative chemisorption on Pt(111) by coadsorbed K"
    J.K. Brown, A.C. Luntz, and P.A. Schultz, J. Chem. Phys. 95, 3767 (1991).
  15. "Bent multiple bonds in normal and hypervalent molecules"
    P.A. Schultz and R.P. Messmer, in "Molecules in Natural Science and Medicine", edited by Z.B. MaksiO(c,+) and M. Eckert-MaksiO(c,+) (Ellis Horwood, New York 1991).
  16. "Interstitial electron model for the lattice dynamics in Ni3Al"
    P.A. Schultz and R.P. Messmer, Phys. Rev. B 45, 7467 (1992).
  17. "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).
  18. "Calculations of systematics in B2 structure 3d transition metal aluminides"
    P.A. Schultz and J.W. Davenport, J. Alloys and Compounds 197, 229-242 (1993).
  19. "The nature of multiple bonds I: sp-bonds vs. bent bonds, a computational survey"
    P.A. Schultz and R.P. Messmer, J. Am. Chem. Soc. 115, 10925 (1993).
  20. "The nature of multiple bonds II: Significance of the perfect pairing approximation"
    P.A. Schultz and R.P. Messmer, J. Am. Chem. Soc. 115, 10938 (1993).
  21. "The nature of multiple bonds III: Benzene, bent bonds, and resonance"
    P.A. Schultz and R.P. Messmer, J. Am. Chem. Soc. 115, 10943 (1993).
  22. "Computers and Crystals: On the connection between materials physics and computing"
    J.W. Davenport, P.A. Schultz, and F. Evans, Comp. Mater. Sci. 2, 67 (1994).
  23. "Basis-set convergence of highly defected sites in amorphous carbon"
    J.S. Nelson, E.B. Stechel, A.F. Wright, S.J. Plimpton, P.A. Schultz and M.P. Sears, Phys. Rev. B 52, 9354 (1995).
  24. "Ab initio ammonia and CO lateral interactions on Pt(111)"
    D.R. Jennison, P.A. Schultz, and M.P. Sears, Phys. Rev. Lett. 77, 4828 (1996).
  25. "Ab initio calculations of Ru, Pd, and Ag cluster with 55, 135, and 140 atoms"
    D.R. Jennison, P.A Schultz, M.P. Sears, J. Chem. Phys. 106, 1856 (1997).
  26. "DIET in the bulk: evidence for hot electron cleavage of Si-H bonds in SiO2 films"
    D.R. Jennison, J.P. Sullivan, P.A. Schultz, M.P. Sears, and E.B. Stechel, Surf. Sci. 390, 112 (1997).
  27. "All-atom ab initio energy minimization of the kaolinite crystal structure"
    J.D. Hobbs, R.T. Cygan, K.L. Nagy, P.A. Schultz, and M.P Sears, Amer. Mineralogist 82, 657-662 (1997).
  28. "Effects of basis set quality on the prediction of structures, energies, and properties of amorphous tetrahedral carbon"
    P.A. Schultz and E.B. Stechel, Phys. Rev. B 57, 3295 (1998).
  29. "Unusual structural relaxation for rare-earth impurities in sapphire: ab initio study of lanthanum"
    C. Verdozzi, D.R. Jennison, P.A. Schultz, M.P. Sears, J.C. Barbour, and B.G. Potter, Phys. Rev. Lett. 80, 5615 (1998).
  30. "Molecular orientation with visible light: reflectance-anisotropy spectroscopy of 3-thiophene carboxylate on Cu(110) surfaces"
    B.G. Frederick, R.J. Cole, J.R. Power, C.C. Perry, Q. Chen, N.V. Richardson, P. Weightman, C. Verdozzi, D.R. Jennison, P.A. Schultz, and M.P. Sears, Phys. Rev. B 58, 10883 (1998).
  31. "Generating structural models of amorphous tetrahedral carbon: basis set dependencies"
    P.A. Schultz and E.B. Stechel, in "Covalently Bonded Disordered Thin-Film Materials", edited by M.P. Siegal, W.I. Milne, and J.E. Jaske, MRS Symposia Proc. 498, 11 (1998).
  32. "The electron transport mechanism in amorphous tetrahedrally-coordinated carbon films"
    J.P. Sullivan, T.A. Friedman, R.G. Dunn, E.B. Stechel, P.A. Schultz, M.P. Siegal, and N. Missert, in "Covalently Bonded Disordered Thin-Film Materials", edited by M.P. Siegal, W.I. Milne, and J.E. Jaske, MRS Symposia Proc. 498, 97 (1998).
  33. "Valence and atomic size dependent exchange barriers in vacancy-mediated dopant diffusion"
    J.S. Nelson, P.A. Schultz, and A.F. Wright, Appl. Phys. Lett. 73, 247 (1998).
  34. "Small rings and amorphous tetrahedral carbon"
    P.A. Schultz, K. Leung, and E.B. Stechel, Phys. Rev. B 59, 733 (1999).
  35. "Sapphire(0001) surface, clean and with d-metal overlayers"
    C. Verdozzi, D.R. Jennison, P.A. Schultz, and M.P. Sears, Phys. Rev. Lett. 82, 799 (1999).
  36. "Ab initio structural predictions for ultrathin aluminum oxide films on metallic substrates"
    D.R. Jennison, C. Verdozzi, P.A. Schultz, M.P. Sears, Phys. Rev. B 59, R15605 (1999).
  37. "A unified computational approach to oxide aging processes"
    H.P. Hjalmarson, P.A. Schultz, D.A. Bowman, and D.M. Fleetwood, in "Multiscale Modeling of Materials", edited by T. Diaz de la Rubia, T. Kaxiras, V. Butatov, N.M. Ghoniem, and R.Phillips, MRS Symposia Proc. 538, 257-262 (MRS, Warrendale PA, 1999).
  38. "Oxygen induced restructuring of the TiO2(110) surface: A comprehensive study"
    M. Li, W. Hebenstreit, U. Diebold, M.A. Henderson, D.R. Jennison, P.A. Schultz, and M.P. Sears, Surf. Sci. 437, 173-190 (1999).
  39. "Local electrostatic moments and periodic boundary conditions"
    P.A. Schultz, Phys. Rev. B 60, 1551 (1999).
  40. "Charged local defects in extended systems"
    P.A. Schultz, Phys. Rev. Lett. 84, 1942-1945 (2000).
  41. "Fast through-bond diffusion of nitrogen in silicon"
    P.A. Schultz and J.S. Nelson, Appl. Phys. Lett. 78, 736-738 (2001).
  42. "Unconstrained and constrained minimization, localization, and the Grassmann manifold: Theory and application to electronic structure"
    D. Raczkowski, C.Y. Fong, P.A. Schultz, R.A. Lippert, and E.B. Stechel, Phys. Rev. B 64, 155203 (2001).
  43. "Layer intermixing during metal/metal oxide adsorption: Ti/sapphire(0001)"
    C. Verdozzi, P.A. Schultz, R.Q. Wu, A.H. Edwards, and N. Kioussis, Phys. Rev. B 66, 125408 (2002).
  44. "Low-temperature annealing in tetrahedral amorphous carbon thin films observed by 13C NMR spectroscopy"
    T.M. Alam, T.A. Friedmann, P.A. Schultz, and D. Sebastiani, Phys. Rev. B 67, 245309 (2003).
  45. "Evidence for interstitial hydrogen as the dominant electronic defect in nanometer alumina films"
    D.R. Jennison, P.A. Schultz, and J.P. Sullivan, Phys. Rev. B 69, 041405 (2004).
  46. "BaO/W(111) thermionic emitters and the effects of Sc, Y, La, and the density functional used in computations"
    D.R. Jennison, P.A. Schultz, D.B. King, and K.R. Zavedil, Surf. Sci. 549, 115 (2004).
  47. "Spontaneous ionization of hydrogen atoms at the Si-SiO2 interface"
    A.H. Edwards, P.A. Schultz, and H.P. Hjalmarson, Phys. Rev. B 69, 125318 (2004).
  48. "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)
  49. "Theory of persistent, p-type, metallic conduction in c-GeTe"
    Arthur H. Edwards, Andrew C. Pineda, Peter A. Schultz, Marcus G. Martin, Aidan P. Thompson, and Harold P. Hjalmarson, J. Phys. Cond. Matter 17, L329-335 (2005).
  50. "Density functional theory study of the geometry, energetics and reconstruction process of Si(111) surfaces"
    Santiago D. Solares, Siddharth Dasgupta, Yong-Hoon Kim, Charles B. Musgrave, Peter A. Schultz, and William A. Goddard III, Langmuir 21, 12404-12414 (2005).
  51. "Electronic structure of intrinsic defects in crystalline germanium telluride"
    Arthur H. Edwards, Andrew C. Pineda, Peter A. Schultz, Marcus G. Martin, Aidan P. Thompson, Harold P. Hjalmarson, and Cyrus J. Umrigar, Phys. Rev. B 73, 045210 (2006).
  52. "Density functional theory and DFT+U study of transition metal porphine adsorbed on Au(111) surfaces and effects of applied electric field"
    Kevin Leung, Susan B. Rempe, Peter A. Schultz, Eduardo M. Spoviero, Victor S. Batista, Michael E. Chandross, and Chris J. Medforth, J. Am. Chem. Soc. 128, 3659-3668 (2006).
  53. "Nonequivalence of the generalized gradient approximations PBE and PW91"
    Ann E. Mattsson, Rickard Armiento, Peter A. Schultz, and Thomas R. Mattsson, Phys. Rev. B 73, 195123 (2006).
  54. "Theory of defect levels and the 'band gap problem' in silicon"
    Peter A. Schultz, Phys. Rev. Lett. 96, 246401 (2006).
  55. "First-principles approach for the charge-transport characteristics of monolayer molecular electronic devices: Application to hexanedithiolate devices"
    Yong-Hoon Kim, Jamil Tahir-Kheli, Peter A. Schultz, and William A. Goddard III, Phys. Rev. B 73, 235419 (2006).
  56. "Dose-rate dependence of radiation-induced interface trap density in silicon bipolar transistors"
    H.P. Hjalmarson, R.L. Pease, C.E. Hembree, R.M. Van Ginhoven, and P.A. Schultz, Nucl. Instr. and Meth. B 250, 269 (2006).
  57. "Electrical effects of transient neutron irradiation of devices"
    H.P. Hjalmarson, R.L. Pease, R.M. Van Ginhoven, P.A Schultz, and N.A. Modine, Nucl. Instr. and Meth. B 255, 114 (2007).
  58. "Reactivities of ultrathin alumina films exposed to intermediate pressures of H2O: Substrate-mediate mechanism for growth and loss of surface order"
    J. Kelber, N. Magtoto, C. Vamala, M. Jain, D.R. Jennison, and P.A. Schultz, Surf. Sci. 601, 3464-3471 (2007).
  59. "Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials"
    O. Anatole von Lilienfeld and Peter A. Schultz, Phys. Rev. B 77, 115202/1-7 (2008).
  60. "First principles site occupation and migration of hydrogen, helium, and oxygen in beta-phase erbium hydride"
    R.R. Wixom, J.F. Browning, C.S. Snow, P.A. Schultz, and D.R. Jennison J. Appl. Phys. 103, 123708/1-8 (2008).
  61. "Schultz replies (to Comment on Theory of Defect Levels and the 'Band Gap Problem' in Silicon)"
    Peter A. Schultz, Phys. Rev. Lett. 103, 089702/1pp (2008).
  62. "Simple intrinsic defects in gallium arsenide"
    Peter A. Schultz and O. Anatole von Lilienfeld, Modelling Simul. Mater. Sci. Eng. 17, 084007/1-35 (2009).
  63. "Efficient hybrid evolutionary optimization of interatomic potential models"
    W. Michael Brown, Aidan P. Thompson, and Peter A. Schultz, J. Chem. Phys. 132, 024108/1-13 (2010).
  64. "First-principles investigation of low energy E' center precursors in amorphous silica"
    Nathan L. Anderson, Ravi Pramod Vedula, Peter A. Schultz, Renee M. Van Ginhoven, and Alejandro Strachan, Phys. Rev. Lett. 106, 206402 (2011).
  65. "Some practical considerations for density functional theory studies of chemistry at metal surfaces"
    Rudolph J. Magyar, Ann E. Mattsson, and Peter A. Schultz, in "Metallic systems: A quantum chemist's perspective", edited by T. Allison, O. Coskuner, and C.A. Gonzalez (CRC Press Taylor and Francis, Boca Raton, 2011).
  66. "First principles predictions of intrinsics defects in aluminum arsenide, AlAs"
    Peter A. Schultz, MRS Symposia Proc. 1370, mrss11-1370-yy03-04 (2011). [DOI: http://dx.doi.org/10.1557/opl.2011.765]
  67. "First-principles defect chemistry for modeling irradiated GaAs and III-V semiconductor devices"
    Peter A. Schultz, J. Radiation Effects Research and Engineering 30, 257 (2012).
  68. "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).
  69. "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).

Sandia/DOE reports:

  1. "Waste Forms and Systems Integrated Performance and Safety Codes System Design Specification"
    H. Carter, Edwards, Geoffrey A. Freeze, Jose G. Arguello Jr., Roscoe Bartlett, Peter A. Schultz, and Yifeng Wang,
    SAND Report 2009-6304P (Sept. 2009).
  2. "Challenge Problem and Milestones for: Nuclear Energy Advanced Modeling and Simulation (NEAMS) Waste Integrated Performance and Safety Codes (IPSC)"
    Geoff Freeze, J. Guadalupe Arguello, Robert Howard, Jerry McNeish, Peter A. Schultz, and Yifeng Wang,
    SAND Report 2010-7175 (Oct. 2010).
  3. "Nuclear Energy Advanced Modeling and Simulation Waste Integrated Performance and Safety Codes (NEAMS Waste IPSC) Verification and Validation Plan"
    H. Carter Edwards, Jose G. Arguello Jr., Roscoe A. Bartlett, Julie F. Bouchard, Geoff Freeze, Robert Howard, Patrick Knupp, Marjorie T. McCornack, Peter A. Schultz, Angel Urbina, and Yifeng Wang,
    SAND Report 2011-0084 (Jan. 2011).
  4. "Nuclear Energy Advanced Modeling and Simulation (NEAMS) Waste Integrated Performance and Safety Codes (IPSC): FY10 Development and Integration"
    J. Guadalupe Arguello, Louise Criscenti, Thomas Dewers, David Sassani, H. Carter Edwards, Geoff Freeze, Peter A. Schultz, and Yifeng Wang,
    SAND Report 2011-0845 (Feb. 2011).
  5. "First-Principles Radiation-Induced Chemistry in Electronic Devices"
    Peter A. Schultz, Science Matters!, p10-11, March 2011 (Sandia Newsletter).
    (SAND Report 2011-1166)
  6. "Progress toward Bridging from Atomistic to Continuum Modeling to Predict Nuclear Waste Glass Dissolution"
    Louise, J, Criscenti, Peter A. Schultz, Carl Steefel, Peter Zapol, Ian Bourg,
    Sand Report 2011-8250 (Nov. 2011).
  7. "Nuclear Energy Advanced Modeling and Simulation Waste Integrated Performance and Safety Codes (NEAMS Waste IPSC):
    Subcontinuum-scale Verification and Validation Strategy"
    Peter A. Schultz, SAND Report 2011-9257 (Dec. 2011).
  8. "Simple intrinsic defects in GaAs: Numerical supplement"
    Peter A. Schultz, SAND Report 2012-2675 (April 2012).
  9. "First principles predictions of intrinsic defects in aluminum arsenide, AlAs: Numerical supplement"
    Peter A. Schultz, SAND Report 2012-2938 (April 2012).
  10. "Simple intrinsic defects in InP: Numerical predictions"
    Peter A. Schultz, SAND Report 2012-3313 (April 2012).
  11. "Simple intrinsic defects in GaP: Numerical predictions"
    Peter A. Schultz, SAND Report 2012-3314 (April 2012).
  12. "Defect reaction network in C-doped GaAs: Numerical predictions"
    Peter A. Schultz, SAND Report 2012-6659 (August 2012).
  13. "Defect reaction network in Si-doped GaAs: Numerical predictions"
    Peter A. Schultz, SAND Report 2012-6748 (August 2012).
  14. "Verification and Validation of the Hybrid Potts-Phase Field Model for Coupled Microstructural-Compositional Evolution"
    Veena Tikare and Peter A. Schultz, SAND Report 2012-9156 P (October 2012).

Contact Me

  • Email: paschul@sandia.gov
  • Phone: (505) 845-7771
  • FAX: (505) 845-7442
  • Office: CSRI/270
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    • Mailing Address:

    Advanced Device Technologies Department
    Sandia National Labs
    P.O. Box 5800, Mail Stop 1322
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