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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-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.
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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.
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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 )
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"Discriminating a deep gallium antisite defect from shallow acceptors in GaAs
using supercell calculations"
Peter A. Schultz,
Phys. Rev. B 93, 125201/12pp (2016).
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"Modeling charged defects inside density functional theory band gaps",
Peter A. Schultz and Arthur H. Edwards,
Nucl. Instr. Meth. B 327, 2-8 (2014).
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"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).
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"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).
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"Simple intrinsic defects in gallium arsenide"
Peter A. Schultz and O. Anatole von Lilienfeld,
Modelling Simul. Mater. Sci. Eng. 17, 084007 (2009).
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"Theory of defect levels and the 'band gap problem' in silicon"
Peter A. Schultz,
Phys. Rev. Lett. 96, 246401 (2006).
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"Designing meaningful density functional theory calculations in materials
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 (2005).
(Invited Topical Review article)
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"Charged local defects in extended systems"
P.A. Schultz,
Phys. Rev. Lett. 84, 1942 (2000).
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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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