dftatom: A robust and general Schrödinger and Dirac solver for atomic structure calculations. - Ondrej Certík; John E. Pask; Jirí Vackár (Comput. Phys. Commun., 2013)

Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations. - Yunfeng Cai; Zhaojun Bai; John E. Pask; N. Sukumar (J. Comput. Phys., 2013)

A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix. - Eugene Vecharynski; Chao Yang 001; John E. Pask (J. Comput. Phys., 2015)

Interactive exploration of atomic trajectories through relative-angle distribution and associated uncertainties. - Harsh Bhatia; Attila Gyulassy; Valerio Pascucci; Martina Bremer; Mitchell T. Ong; Vincenzo Lordi; Erik W. Draeger; John E. Pask; Peer-Timo Bremer (PacificVis, 2016)

Spectral Quadrature method for accurate O(N) electronic structure calculations of metals and insulators. - Phanisri P. Pratapa; Phanish Suryanarayana; John E. Pask (Comput. Phys. Commun., 2016)

Anderson acceleration of the Jacobi iterative method: An efficient alternative to Krylov methods for large, sparse linear systems. - Phanisri P. Pratapa; Phanish Suryanarayana; John E. Pask (J. Comput. Phys., 2016)

Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations. - Gaigong Zhang; Lin Lin 001; Wei Hu 006; Chao Yang 001; John E. Pask (J. Comput. Phys., 2017)

SQDFT: Spectral Quadrature method for large-scale parallel O(N) Kohn-Sham calculations at high temperature. - Phanish Suryanarayana; Phanisri P. Pratapa; Abhiraj Sharma; John E. Pask (Comput. Phys. Commun., 2018)

TopoMS: Comprehensive topological exploration for molecular and condensed-matter systems. - Harsh Bhatia; Attila Gyulassy; Vincenzo Lordi; John E. Pask; Valerio Pascucci; Peer-Timo Bremer (J. Comput. Chem., 2018)

Alternating Anderson-Richardson method: An efficient alternative to preconditioned Krylov methods for large, sparse linear systems. - Phanish Suryanarayana; Phanisri P. Pratapa; John E. Pask (Comput. Phys. Commun., 2019)

SPARC: Simulation Package for Ab-initio Real-space Calculations. - Qimen Xu; Abhiraj Sharma; Benjamin M. Comer; Hua Huang; Edmond Chow; Andrew J. Medford; John E. Pask; Phanish Suryanarayana (SoftwareX, 2021)

Soft and transferable pseudopotentials from multi-objective optimization. - Mostafa Faghih Shojaei; John E. Pask; Andrew J. Medford; Phanish Suryanarayana (Comput. Phys. Commun., 2023)

Many-Body Electronic Correlation Energy using Krylov Subspace Linear Solvers. - Shikhar Shah; Boqin Zhang; Hua Huang; John E. Pask; Phanish Suryanarayana; Edmond Chow (SC, 2024)

High-order finite element method for atomic structure calculations. - Ondrej Certík; John E. Pask; Isuru Fernando; Rohit Goswami; N. Sukumar; Lee A. Collins; Gianmarco Manzini; Jirí Vackár (Comput. Phys. Commun., 2024)

SPARC v2.0.0: Spin-orbit coupling, dispersion interactions, and advanced exchange-correlation functionals. - Boqin Zhang; Xin Jing; Qimen Xu; Shashikant Kumar; Abhiraj Sharma; Lucas Erlandson; Sushree Jagriti Sahoo; Edmond Chow; Andrew J. Medford; John E. Pask; Phanish Suryanarayana (Softw. Impacts, 2024)

Spectral scheme for atomic structure calculations in density functional theory. - Sayan Bhowmik; John E. Pask; Andrew J. Medford; Phanish Suryanarayana (Comput. Phys. Commun., 2025)