Eric Bylaska

Eric Bylaska
Staff Member Title: 
Chief Scientist
Phone: 
(509) 371-6164
Contact Email: 
Eric.Bylaska@pnnl.gov
Details: 

Dr. Bylaska received his Ph.D. in Chemistry in 1998 from the University of California, San Diego under the supervision of Professor John H. Weare. His graduate work involved the development of massively parallel pseudopotential plane-wave first principles methods for clusters, surfaces, solids, as well as first principles molecular dynamics. His dissertation involved using these methods to the study carbon clusters. After graduation, he accepted a position as a Grade II Research Scientist at PNNL. Since coming to PNNL, Dr. Bylaska has been implementing a pseudopotential plane-wave first principles code (PSPW module) into the NWChem program package. NWChem is a computational chemistry package for parallel computers developed at PNNL. Besides his work on the PSPW module, he is working on new developments including a massively parallel projector-augmented-wave (PAW) code, which can perform all-electron plane-wave calculations, a band structure code (Band module) into the NWChem program package, and a QM/MM method for plane-wave codes. He has also been part of a team responsible for the development a 100+ gigaflop PC Cluster at PNNL. In addition to code development, he has been applying first principle methods to a variety of projects, including the degradation of volatitile organic compounds in the sub-surface, the study of aqueous ions, the study of defects in semi-conducting materials for high-temperature, high-frequency and high-power device applications, and the electronic structure and reactivity at Fe(II) containing surfaces.

Education: 

BS, Computer Science, Michigan Technological University, 1990 BS, Applied Physics, Michigan Technological University, 1990 PhD, Physical Chemistry, University of California, San Diego, 1998

Research Interests: 

Dr. Bylaska is the primary developer of the first principles plane-wave module in NWChem software, supporting users of EMSL’s supercomputer. NWChem is an award-winning computational chemistry package for parallel computers developed at EMSL. 

He has published more than 100 peer-reviewed journal articles as an expert applying and developing first principle methods to a variety of projects, including the study of aqueous ions, the degradation of volatile organic compounds in the subsurface, the electronic structure and reactivity at iron-containing surfaces, and modeling the interactions of heavy elements with geochemical fluids, mineral surfaces, and nanoparticles. Nearly 2,100 citations. H-index 21.

Bylaska specializes in the development of a wide range of parameter-free (petascale) simulation methods, including ab initio molecular dynamics (AIMD) with exact exchange and MP2, combined ab initio and classical molecular dynamics simulations (AIMD/MM), parallel in time solvers, free-energy methods, spectral solvers, finite-element solvers, and pseudospectral solvers.

Capabilities: 
Molecular Science Computing

Publications

2016

  • H Hu, YF Zhao, JR Hammond, EJ Bylaska, E Apra, HJJ van Dam, J Li, N Govind, K Kowalski. 2016. "Theoretical studies of the global minima and polarizabilities of small lithium clusters." Chemical Physics Letters 644235-242. 10.1016/j.cplett.2015.11.049

2015

  • J Autschbach, N Govind, R Atta Fynn, EJ Bylaska, JH Weare, WA de Jong. 2015. "Computational Tools for Predictive Modeling of Properties in Complex Actinide Systems."
  • A Salter-Blanc, EJ Bylaska, H Johnston, PG Tratnyek. 2015. "Predicting Reduction Rates of Energetic Nitroaromatic Compounds Using Calculated One-Electron Reduction Potentials." Environmental Science & Technology 49(6)3778-3786. 10.1021/es505092s
  • JL Fulton, N Govind, T Huthwelker, EJ Bylaska, A Vjunov, S Pin, TD Smurthwaite. 2015. "Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KLII&III, KLI) X-Ray Absorption Near-Edge Spectra of α-Alumina, Sodium Aluminate, Aqueous Al3+•(H2O)6, and Aqueous Al(OH)4-." Journal of Physical Chemistry B 119(26)8380-8388. 10.1021/jp511602n

2013

  • SA Bogatko, EL Cauet, EJ Bylaska, GK Schenter, JL Fulton, JH Weare. 2013. "The Aqueous Ca2+ System, in Comparison with Zn2+, Fe3+, and Al3+: An Ab Initio Molecular Dynamics Study." Chemistry - A European Journal 19(9)3047-3060. 10.1002/chem.201202821
  • A Salter-Blanc, EJ Bylaska, JJ Ritchie, PG Tratnyek. 2013. "Mechanisms and Kinetics of Alkaline Hydrolysis of the Energetic Nitroaromatic Compounds 2,4,6-Trinitrotoluene (TNT) and 2,4-Dinitroanisole (DNAN)." Environmental Science & Technology 47(13)6790-6798. 10.1021/es304461t
  • R Atta Fynn, EJ Bylaska, WA De Jong. 2013. "Importance of counteranions on the hydration structure of the curium ion." Journal of Physical Chemistry Letters 4(13)2166-2170. 10.1021/jz400887a
  • SN Kerisit, EJ Bylaska, AR Felmy. 2013. "Water and Carbon Dioxide Adsorption at Olivine Surfaces." Chemical Geology 35981-89. 10.1016/j.chemgeo.2013.10.004
  • PZ El-Khoury, EJ Bylaska, WP Hess. 2013. "Time Domain Simulations of Chemical Bonding Effects in Surface-Enhanced Spectroscopy." Journal of Chemical Physics 139(17)Article No. 174303. 10.1063/1.4827455
  • EJ Bylaska, JQ Weare, JH Weare. 2013. "Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations." Journal of Chemical Physics 139(7)Article No. 074114. 10.1063/1.4818328
  • SO Odoh, EJ Bylaska, WA De Jong. 2013. "Coordination and Hydrolysis of Plutonium Ions in Aqueous Solution using Car-Parrinello Molecular Dynamics Free Energy Simulations." Journal of Physical Chemistry A 117(47)12256-12267. 10.1021/jp4096248

2012

  • R Atta-Fynn, DF Johnson, EJ Bylaska, ES Ilton, GK Schenter, WA De Jong. 2012. "Structure and Hydrolysis of the U(IV), U(V), and U(VI) Aqua Ions from Ab Initio Molecular Simulations." Inorganic Chemistry 51(5)3016-3024. 10.1021/ic202338z
  • R Atta-Fynn, EJ Bylaska, WA De Jong. 2012. "Free energies and mechanisms of water exchange around Uranyl from first principles molecular dynamics." 10.1557/opl.2012.181
  • AC Stott, TP Vaid, EJ Bylaska, DA Dixon. 2012. "Tuning Band Gap Energies in Pb3(C6X6) Extended Solid-State Structures." Journal of Physical Chemistry C 116(15)8370-8378. 10.1021/jp211967u
  • EL Cauet, SA Bogatko, EJ Bylaska, JH Weare. 2012. "Ion Association in AlCl3 Aqueous Solutions from Constrained First-Principles Molecular Dynamics." Inorganic Chemistry 51(20)10856-10869.
  • JL Fulton, EJ Bylaska, SA Bogatko, M Balasubramanian, EL Cauet, GK Schenter, JH Weare. 2012. "Near quantitative agreement of model free DFT- MD predictions with XAFS observations of the hydration structure of highly charged transition metal ions." The Journal of Physical Chemistry Letters 3(18)2588-2593. 10.1021/jz3008497
  • CH Henager, F Gao, SY Hu, G Lin, EJ Bylaska, N Zabaras. 2012. "Simulating Interface Growth and Defect Generation in CZT – Simulation State of the Art and Known Gaps."

2011

  • CT Campbell, AK Datye, GA Henkelman, RF Lobo, WF Schneider, LD Spicer, WT Tysoe, JM Vohs, DR Baer, DW Hoyt, S Thevuthasan, KT Mueller, CM Wang, NM Washton, I Lyubinetsky, RG Teller, A Andersen, N Govind, K Kowalski, BC Kabius, H Wang, AA Campbell, WA Shelton, EJ Bylaska, CHF Peden, Y Wang, DL King, MA Henderson, RJ Rousseau, J Szanyi, Z Dohnalek, D Mei, BC Garrett, D Ray, JH Futrell, J Laskin, DL DuBois, LR Kuprat, C Plata. 2011. "EMSL and Institute for Integrated Catalysis (IIC) Catalysis Workshop."
  • EJ Bylaska, KL Tsemekhman, SB Baden, JH Weare, H Jonsson. 2011. "Parallel Implementation of Gamma-Point Pseudopotential Plane-Wave DFT with Exact Exchange." Journal of Computational Chemistry 32(1)54-69.
  • N Govind, EJ Bylaska, WA De Jong, K Kowalski, TP Straatsma, M Valiev, HJJ van Dam. 2011. "NWChem."
  • HJJ van Dam, WA De Jong, EJ Bylaska, N Govind, K Kowalski, TP Straatsma, M Valiev. 2011. "NWChem: scalable parallel computational chemistry." Wiley Interdisciplinary Reviews: Computational Molecular Science 1(6)888-894. 10.1002/wcms.62
  • R Atta-Fynn, EJ Bylaska, GK Schenter, WA De Jong. 2011. "Hydration Shell Structure and Dynamics of Curium(III) in Aqueous Solution: First Principles and Empirical Studies." Journal of Physical Chemistry A 115(18)4665-4677. 10.1021/jp201043f

2010

  • EJ Bylaska, KA Glass, DJ Baxter, SB Baden, JH Weare. 2010. "Hard scaling challenges for ab initio molecular dynamics capabilities in NWChem: Using 100,000 CPUs per second." Journal of Physics: Conference Series 180(1)10.1088/1742-6596/180/1/012028
  • M Valiev, EJ Bylaska, N Govind, K Kowalski, TP Straatsma, HJJ van Dam, D Wang, J Nieplocha, E Apra, TL Windus, WA De Jong. 2010. "NWChem: a Comprehensive and Scalable Open-Source Solution for Large Scale Molecular Simulations." Computer Physics Communications 181(9)1477-1489. 10.1016/j.cpc.2010.04.018
  • E Cauet, SA Bogatko, JH Weare, JL Fulton, GK Schenter, EJ Bylaska. 2010. "Structure and Dynamics of the Hydration Shells of the Zn2+ Ion from ab initio Molecular Dynamics and Combined ab initio and Classical Molecular Dynamics Simulations." Journal of Chemical Physics 132(19)Article 194502. 16248, 16249, 56674
  • SA Bogatko, EJ Bylaska, JH Weare. 2010. "First Principles Simulation of the Bonding, Vibrational, and Electronic Properties of the Hydration Shells of the High-Spin Fe3+ Ion in Aqueous Solutions." Journal of Physical Chemistry A 114(5)2189-2200. 10.1021/jp904967n
  • WA De Jong, EJ Bylaska, N Govind, CL Janssen, K Kowalski, T Muller, I Nielsen, HJJ van Dam, VV Veryazov, R Lindh. 2010. "Utilizing High Performance Computing for Chemistry: Parallel Computational Chemistry." Physical Chemistry Chemical Physics. PCCP 12(26)6896-6920.
  • JR Rustad, WH Casey, QZ Yin, EJ Bylaska, AR Felmy, SA Bogatko, VE Jackson, DA Dixon. 2010. "Isotopic Fractionation of Mg2+(aq), Ca2+(aq), and Fe2+(aq) with Carbonate Minerals." Geochimica et Cosmochimica Acta 74(22)6301-6323.
  • JR Rustad, EJ Bylaska, VE Jackson, DA Dixon. 2010. "Calculation of boron-isotope fractionation between B(OH)(3)(aq) and B(OH)(4)(-)(aq)." Geochimica et Cosmochimica Acta 74(10)2843-2850. 10.1016/j.gca.2010.02.032
  • EJ Bylaska, KR Glaesemann, AR Felmy, M Vasiliu, DA Dixon, PG Tratnyek. 2010. "Free Energies for Degradation Reactions of 1,2,3-Trichloropropane from ab initio Electronic Structure Theory." Journal of Physical Chemistry A 114(46)12269-12282. 10.1021/jp105726u
  • AC Stott, JI Brauer, A Garg, SV Pepper, PB Abel, C DellaCorte, RD Noebe, G Glennon, EJ Bylaska, DA Dixon. 2010. "Bonding and microstructural stability in Ni55Ti45 studied by experimental and theoretical methods." Journal of Physical Chemistry C 114(46)19704-19713.

2009

  • PJ Nichols, N Govind, EJ Bylaska, WA De Jong. 2009. "Gaussian Basis Set and Planewave Relativistic Spin-Orbit Methods in NWChem." Journal of Chemical Theory and Computation 5(3)491-499. 10.1021/ct8002892
  • EJ Bylaska, M Holst, JH Weare. 2009. "Adaptive Finite Element Method for Solving the Exact Kohn-Sham Equation of Density Functional Theory." Journal of Chemical Theory and Computation 5(4)937-948. 10.1021/ct800350j
  • TL Windus, EJ Bylaska, KL Tsemekhman, J Andzelm, N Govind. 2009. "Computational Nanoscience with NWChem." Journal of Computational and Theoretical Nanoscience 6(6 SP ISS)1297-1304.

2008

  • EJ Bylaska, M Dupuis, PG Tratnyek. 2008. "One-Electron-Transfer Reactions of Polychlorinated Ethylenes: Concerted and Stepwise Cleavages." Journal of Physical Chemistry A 112(16)3712-3721.
  • M Valiev, EJ Bylaska, M Dupuis, PG Tratnyek. 2008. "Combined Quantum Mechanical and Molecular Mechanics Studies of the Electron-Transfer Reactions Involving Carbon Tetrachloride in Solution." Journal of Physical Chemistry A 112(12)2713-2720. 10.1021/jp7104709
  • P Nichols, EJ Bylaska, GK Schenter, WA De Jong. 2008. "Equatorial and Apical Solvent Shells of the UO₂²⁺ Ion.." Journal of Chemical Physics 128(12)124507. 10.1063/1.2884861

2007

  • J Du, LR Corrales, KL Tsemekhman, EJ Bylaska. 2007. "Electron, hole and exciton self-trapping in germanium doped silica glass from DFT calculations with self-interactions correction." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 255(1 (SP ISS))188-194.
  • EJ Bylaska, M Valiev, JR Rustad, JH Weare. 2007. "Structure and Dynamics of the Hydration Shells of the Al3+ Ion ." Journal of Chemical Physics 126(10)Art.no.104505.
  • F Gao, J Du, EJ Bylaska, M Posselt, WJ Weber. 2007. "Ab Initio Atomic Simulations of Antisite Pair Recovery in Cubic Silicon Carbide." Applied Physics Letters 90(22)Art. No. 221915. 10.1063/1.2743751
  • JR Rustad, EJ Bylaska. 2007. "Ab Initio Calculation of Isotopic Fractionation in B(OH)₃(aq) and BOH₄⁻(aq).." Journal of the American Chemical Society 129(8)2222-2223. 10.1021/ja0683335

2006

  • EJ Bylaska, KL Tsemekhman, F Gao. 2006. "New Development of Self-Interaction Corrected DFT for Extended Systems Applied to the Calculation of Native Defects in 3C-SiC." Physica Scripta T12486-90.
  • BR Bickmore, KM Rosso, CJ Tadanier, EJ Bylaska, D Doud. 2006. "Bond-valence methods for pKa prediction. II. Bond-valence, electrostatic, molecular geometry, and solvation effects ." Geochimica et Cosmochimica Acta 70(16)4057-4071. 10.1016/j.gca.2006.06.006
  • AR Felmy, EJ Bylaska, DA Dixon, M Dupuis, JW Halley, R Kawai, KM Rosso, JR Rustad, PE Smith, TP Straatsma, GA Voth, JH Weare, DA Yuen. 2006. "Computational Studies in Molecular Geochemistry and Biogeochemistry."

2005

  • F Gao, EJ Bylaska, WJ Weber. 2005. "Defect Properties in GaN: Ab Initio and Empirical Potential Calculations." Materials Science Forum 475-479(1-5)3087-3090.
  • EJ Bylaska, M Dupuis, PG Tratnyek. 2005. "Ab Initio Electronic Structure Study of One-Electron Reduction Of Polychlorinated Ethylenes ." Journal of Physical Chemistry A 109(26)5905-5916.
  • TW Swaddle, J Rosenquist, P Yu, EJ Bylaska, BL Phillips, WH Casey. 2005. "Kinetic Evidence for Five-Coordination in AlOH(aq)2+ Ion." Science 308(5727)1450-1453.

2004

  • EJ Bylaska, DA Dixon, AR Felmy, E Apra, TL Windus, CG Zhan, PG Tratnyek. 2004. "The Energetics of the Hydrogenolysis, Dehydrohalogenation, and Hydrolysis of 4,4'-Dichloro-diphenyl-trichloroethane from Ab Initio Electronic Structure Theory." Journal of Physical Chemistry A 108(27)5883-5893.
  • R Miehr, PG Tratnyek, J Bandstra, M Scherer, M Alowitz, EJ Bylaska. 2004. "Diversity of Contaminant Reduction Reactions by Zero-Valent Iron: Role of the Reductate." Environmental Science and Technology 38(1)139-147 .
  • F Gao, EJ Bylaska, A El-Azab, WJ Weber. 2004. "Comparative Study of Defect Properties in GaN: Ab initio and Empirical Potential Calculations."
  • F Gao, EJ Bylaska, A El-Azab, WJ Weber. 2004. "Wannier Orbitals and Bonding Properties of Interstitial and Antisite Defects in GaN." Applied Physics Letters 85(23)5565-5567.
  • F Gao, EJ Bylaska, WJ Weber. 2004. "Intrinsic Defect Properties in GaN Calculated By Ab Initio and Empirical Potential Methods." Physical Review. B, Condensed Matter and Materials Physics 70(24)245208-1-245208-8. 10.1103/PhysRevB.70.245208

2003

  • TL Windus, EJ Bylaska, M Dupuis, S Hirata, LA Pollack, DMA Smith, TP Straatsma, E Apra. 2003. "NWChem: New Functionality."
  • E Apra, EJ Bylaska, DJ Dean, A Fortunelli, F Gao, P Krstic, J Wells, TL Windus. 2003. "NWChem for Materials Science." Computational Materials Science 28(2)209-221.
  • JR Rustad, AR Felmy, KM Rosso, EJ Bylaska. 2003. "Ab initio investigation of the structures of NaOH hydrates and their Na+ and OH- coordination polyhedra." American Mineralogist 88(2-3)436-449.
  • JR Rustad, AR Felmy, EJ Bylaska. 2003. "Molecular simulation of the magnetite-water interface." Geochimica et Cosmochimica Acta 67(5)1001-1016.
  • M Valiev, EJ Bylaska, JH Weare. 2003. "Calculations of the Electronic Structure of 3d Transition Metal Dimers with Projector Augmented Plane Wave Method." Journal of Chemical Physics 119(12)5955-5964.
  • B Park, EJ Bylaska, LR Corrales. 2003. "Energy Dependence of Vitreous B2O3 On Boroxol Ring Concentration." Physics and Chemistry of Glasses 44(3)174-177.

2002

  • EJ Bylaska, M Valiev, R Kawai, JH Weare. 2002. "Parallel Implementation of the Projector Augmented Plane Wave Method for Charged Systems." Computer Physics Communications 143(1)11-28.
  • M Valiev, EJ Bylaska, A Gramada, JH Weare. 2002. "First Principles Molecular Dynamics Simulations Using Density-Functional Theory."
  • EJ Bylaska, DA Dixon, AR Felmy, PG Tratnyek. 2002. "One-Electron Reduction of Substituted Chlorinated Methanes as Determined from Ab Initio Electronic Structure Theory." Journal of Physical Chemistry A 106(47)11581-11593.

2001

  • F Gao, EJ Bylaska, WJ Weber, LR Corrales. 2001. "Native Defect Properties in Beta-SiC: Ab Initio and Empirical Potential Calculations." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 180(1-4)286-292.
  • KM Rosso, JR Rustad, EJ Bylaska. 2001. "The Cs/K Exchange in Muscovite Interlayers: An Ab Initio Treatment." Clays and Clay Minerals 49(6)500-513.
  • JM Zachara, NS Foster, JE Amonette, EJ Bylaska, AR Felmy, PL Gassman, SM Heald, RK Kukkadapu, C Liu, MJ Mason, KM Rosso, CK Russell, JR Rustad, SC Smith, Z Wang, TW Wietsma. 2001. "Annual Report 2000 Environmental Dynamics and Simulation."
  • F Gao, EJ Bylaska, WJ Weber, LR Corrales. 2001. "Ab Initio and Empirical Potential Studies of Defect Properties in 3C-SiC." Physical Review. B, Condensed Matter 64(24)245208, 1-7.

2000

  • RA Kendall, E Apra, DE Bernholdt, EJ Bylaska, M Dupuis, GI Fann, RJ Harrison, J Ju, JA Nichols, J Nieplocha, TP Straatsma, TL Windus, AT Wong. 2000. "High Performance Computational Chemistry: An Overview of NWChem a Distributed Parallel Application." Computer Physics Communications 128(1 - 2)260 - 283.
  • EJ Bylaska, DA Dixon, AR Felmy. 2000. "The Free Energies of Reactions of Chlorinated Methanes with Aqueous Monovalent Anions: Applications of ab initio Electronic Structure Theory." Journal of Physical Chemistry A 104(3)610-617.
  • M Lubin, EJ Bylaska, JH Weare. 2000. "Ab initio molecular dynamics simulations of aluminum ion solvation in water clusters." Chemical Physics Letters 322447-453.
  • JM Zachara, NS Foster, JE Amonette, EJ Bylaska, AR Felmy, PL Gassman, SM Heald, RK Kukkadapu, C Liu, MJ Mason, KM Rosso, CK Russell, JR Rustad, SC Smith, Z Wang, TW Wietsma. 2000. "Annual Report 1999 Environmental Dynamics & Simulation ."
  • EJ Bylaska, R Kawai, JH Weare. 2000. "From Small to Large Behavior: The Transition from the Aromatic to the Peierls Regime in Carbon Rings." Journal of Chemical Physics 113(15)6096-6106.