
Title
Physicist 
Email
pask1@llnl.gov 
Phone
(925) 4228392 
Organization
Not Available
Personal Background
After obtaining his B.S. in Physics, John Pask accepted a position at the Naval Nuclear Power School in Orlando, Florida, where he taught mathematics, physics, and reactor dynamics to naval officers and civilian engineers. He served as Director of the Mathematics and Physics division from 199394. While at Nuclear Power School, he did graduate work at the University of Central Florida, where he received an M.S. in mathematics in 1994. His Ph.D. thesis work with Prof. Barry Klein focused on the development and implementation of a new finiteelement based approach to largescale ab initio electronicstructure calculations. During the latter part of his graduate studies, he worked with Dr. Philip Sterne at the Materials Research Institute of LLNL on the extension and application of the finiteelement based electronicstructure method to largescale ab initio positron calculations, with primary focus on positron distributions and lifetimes to determine materials defects.
In 1999, Dr. Pask accepted a National Research Council Associateship to continue work on electronicstructure method development and applications with Dr. David Singh at the Naval Research Laboratory in Washington, DC. While there, he studied transitionmetal compounds, using the fullpotential linearized augmented planewave method and continued work on the finiteelement electronicstructure method and associated largescale positron applications. He received the Nicholas Metropolis Award for Outstanding Doctoral Thesis Work in Computational Physics from the American Physical Society in 2001 for his work on the development of the finiteelement electronicstructure method.
Dr. Pask joined the EOS & Materials Theory group at LLNL in 2001. He continues work on ab initio electronicstructure method development and applications and currently serves as Director of a Lawrence Livermore/Lawrence Berkeley/UC Berkeley collaboration to develop and apply new discontinuous Galerkin and pole expansion and selected inversion electronicstructure methods to advance understanding of the chemistry and dynamics of Liion batteries. His most recent work has focused on the development and application of a new spectral quadrature electronicstructure method for massively parallel O(N) electronicstructure calculations of metals and insulators for the ExMatEx Exascale CoDesign Center with applications to complex materials at extreme conditions.
Ph.D., Physics, University of California at Davis, 1999
B.S., Physics, University of California at Davis, 1988
 "Spectral Quadrature method for accurate O(N) electronic structure calculations of metals and insulators," P.P. Pratapa, P. Suryanarayana, and J.E. Pask, Comput. Phys. Commun. 200, 96107 (2016).
 "Anderson acceleration of the Jacobi iterative method: an efficient alternative to Krylov methods for large, sparse linear systems," P.P. Pratapa, P. Suryanarayana, J.E. Pask, J. Comput. Phys. 306, 4354 (2016).
 "Periodic Pulay method for robust and efficient convergence acceleration of selfconsistent field iterations," A.S. Banerjee, P. Suryanarayana, J.E. Pask, Chem. Phys. Lett. 647, 3135 (2016).
 "Adaptive local basis set for KohnSham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations," G. Zhang, L. Lin, W. Hu, C. Yang, and J.E. Pask, submitted, 2015. arXiv: 1510.06489
 "A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix," E. Vecharynski, C. Yang, and J.E. Pask, J. Comput. Phys. 290, 7389 (2015).
 "Lithium ion solvation and diffusion in bulk organic electrolytes from first principles and classical reactive molecular dynamics," M.T. Ong, O. Verners, E.W. Draeger, A.C.T. van Duin, V. Lordi, and J.E. Pask, J. Phys. Chem. B 119, 15351545 (2015).
 "Hybrid preconditioning for iterative diagonalization of illconditioned generalized eigenvalue problems in electronic structure calculations ," Z. Bai, Y. Cai, J.E. Pask, and N. Sukumar, J. Comput. Phys. 255, 16–30 (2013).
 "dftatom: A robust and general Schrödinger and Dirac solver for atomic structure calculations ," O. Certik, J.E. Pask, and J. Vackar, Comput. Phys. Commun. 184, 1777–1791 (2013).
 "Finite elements in electronic structure," J.E. Pask, in Encyclopedia of Applied and Computational Mathematics, Björn Engquist (Ed.), Springer, Heidelberg, 2015. (Review)
 "Linear scaling solution of the allelectron Coulomb problem in solids," J.E. Pask, N. Sukumar, and S.E. Mousavi, Int. J. Multiscale Comput. Engng. (2012), in press.
 "Classical and enriched finite element formulations for Blochperiodic boundary conditions," N. Sukumar and J.E. Pask, Int. J. Numer. Meth. Engng. 77, 1121 (2009).
 "Largescale quantum mechanical simulations of highZ metals," L.H. Yang, R.Q. Hood, J.E. Pask, and J.E. Klepeis, J. ComputerAided Mater. Des. 14, 337 (2007)
 "Halfmetallic digital ferromagnetic heterostructure composed of a deltadoped layer of Mn in Si,"M.C. Qian, C.Y. Fong, K. Liu, W.E. Pickett, J.E. Pask, and L.H. Yang, Phys. Rev. Lett. 96, 027211 (2006).
 "Finite element methods in ab initio electronic structure calculations," J.E. Pask and P.A. Sterne, Modelling Simul. Mater. Sci. Eng. 13, R71 (2005). (Review)
 "Realspace formalism for the electrostatic potential and total energy of solids," J.E. Pask and P.A. Sterne, Phys. Rev. B 71, 113101 (2005).