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Journal Articles
- 2024
[j13]Ondrej Certík, John E. Pask, Isuru Fernando, Rohit Goswami
, N. Sukumar, Lee A. Collins, Gianmarco Manzini, Jirí Vackár:
High-order finite element method for atomic structure calculations. Comput. Phys. Commun. 297: 109051 (2024)- [j12]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:
SPARC v2.0.0: Spin-orbit coupling, dispersion interactions, and advanced exchange-correlation functionals. Softw. Impacts 20: 100649 (2024) - 2023
- [j11]Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford, Phanish Suryanarayana:
Soft and transferable pseudopotentials from multi-objective optimization. Comput. Phys. Commun. 283: 108594 (2023) - 2021
- [j10]Qimen Xu, Abhiraj Sharma, Benjamin M. Comer, Hua Huang, Edmond Chow, Andrew J. Medford, John E. Pask, Phanish Suryanarayana:
SPARC: Simulation Package for Ab-initio Real-space Calculations. SoftwareX 15: 100709 (2021) - 2019
- [j9]Phanish Suryanarayana, Phanisri P. Pratapa, John E. Pask:
Alternating Anderson-Richardson method: An efficient alternative to preconditioned Krylov methods for large, sparse linear systems. Comput. Phys. Commun. 234: 278-285 (2019) - 2018
- [j8]Phanish Suryanarayana, Phanisri P. Pratapa, Abhiraj Sharma, John E. Pask:
SQDFT: Spectral Quadrature method for large-scale parallel O(N) Kohn-Sham calculations at high temperature. Comput. Phys. Commun. 224: 288-298 (2018) - [j7]Harsh Bhatia, Attila Gyulassy, Vincenzo Lordi, John E. Pask, Valerio Pascucci, Peer-Timo Bremer:
TopoMS: Comprehensive topological exploration for molecular and condensed-matter systems. J. Comput. Chem. 39(16): 936-952 (2018) - 2017
- [j6]Gaigong Zhang, Lin Lin, Wei Hu, Chao Yang, John E. Pask:
Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations. J. Comput. Phys. 335: 426-443 (2017) - 2016
- [j5]Phanisri P. Pratapa, Phanish Suryanarayana, John E. Pask:
Spectral Quadrature method for accurate O(N) electronic structure calculations of metals and insulators. Comput. Phys. Commun. 200: 96-107 (2016) - [j4]Phanisri P. Pratapa, Phanish Suryanarayana, John E. Pask:
Anderson acceleration of the Jacobi iterative method: An efficient alternative to Krylov methods for large, sparse linear systems. J. Comput. Phys. 306: 43-54 (2016) - 2015
- [j3]Eugene Vecharynski, Chao Yang, John E. Pask:
A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix. J. Comput. Phys. 290: 73-89 (2015) - 2013
- [j2]Ondrej Certík, John E. Pask, Jirí Vackár:
dftatom: A robust and general Schrödinger and Dirac solver for atomic structure calculations. Comput. Phys. Commun. 184(7): 1777-1791 (2013) - [j1]Yunfeng Cai, Zhaojun Bai, John E. Pask, N. Sukumar:
Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations. J. Comput. Phys. 255: 16-30 (2013)
Conference and Workshop Papers
- 2016
- [c1]Harsh Bhatia, Attila Gyulassy, Valerio Pascucci, Martina Bremer, Mitchell T. Ong, Vincenzo Lordi, Erik W. Draeger, John E. Pask, Peer-Timo Bremer:
Interactive exploration of atomic trajectories through relative-angle distribution and associated uncertainties. PacificVis 2016: 120-127
Coauthor Index
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