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Projects/Research interests
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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.
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Quantum Electronic Structure Method Development:
SeqQuest
Principal architect of the QUEST suite of Gaussian-based
density functional 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.
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Multiscale Material Simulations Methods Development
Development of physics-based quantum-compatible semi-empirical
potentials, integration of "multiscale" atomistic methods into
unified tool set, development of user interfaces, driven by
problem needs. Challenge applications: chalcogenide phase-change
materials for electronic memory devices (Ge-Sb-Te compounds),
and H:Si-SiO2 bulk/interface chemistry for study
of degradation of electronic devices, Si and GaAs defects.
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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)
Selected publications
( Full publication list )
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"Theory of defect levels and the 'band gap problem' in silicon"
P.A. Schultz,
Phys. Rev. Lett. 96, 246401/1-4 (2006).
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"Designing meaningful density functional calculations in material
science--A primer"
A.E. Mattsson, P.A. Schultz, M.P. Desjarlais, T.R Mattsson, and
K. Leung,
Modelling Simul. Mater. Sci. Eng. 13, R1-R31 (2005).
(Invited Topical Review article)
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"Fast through-bond diffusion of nitrogen in silicon"
P.A. Schultz and J.S.Nelson, Appl. Phys. Lett. 78, 736-738 (2001).
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"Charged local defects in extended systems"
P.A. Schultz, Phys. Rev. Lett. 84, 1942-1945 (2000).
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"Local electrostatic moments and periodic boundary conditions"
P.A. Schultz, Phys. Rev. B 60, 1551-1554 (1999).
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"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, 799-803 (1999).
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"Small rings and amorphous tetrahedral carbon"
P.A. Schultz, K. Leung, and E.B. Stechel,
Phys. Rev. B 59, 733 (1999).
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"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).
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"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).
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"Toward understanding photoemission in K+CO coadsorption systems"
P.A. Schultz, J. Vac. Sci. Technol. A 8, 2425 (1990).
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