Publications by authors named "John Pask"

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Random Phase Approximation Correlation Energy Using Real-Space Density Functional Perturbation Theory.
Boqin Zhang, Shikhar Shah, John E Pask, Edmond Chow, Phanish Suryanarayana

J Chem Theory Comput· June 2025

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GPU acceleration of hybrid functional calculations in the SPARC electronic structure code.
Xin Jing, Abhiraj Sharma, John E Pask, Phanish Suryanarayana

J Chem Phys· May 2025

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Kohn-Sham accuracy from orbital-free density functional theory via Δ-machine learning.
Shashikant Kumar, Xin Jing, John E Pask, Andrew J Medford, Phanish Suryanarayana

J Chem Phys· December 2023

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Spectral-partitioned Kohn-Sham density functional theory.
Babak Sadigh, Daniel Åberg, John Pask

Phys Rev E· October 2023

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Assessing the source of error in the Thomas-Fermi-von Weizsäcker density functional.
Bishal Thapa, Xin Jing, John E Pask, Phanish Suryanarayana, Igor I Mazin

J Chem Phys· June 2023

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GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code.
Abhiraj Sharma, Alfredo Metere, Phanish Suryanarayana, Lucas Erlandson, Edmond Chow, John E Pask

J Chem Phys· May 2023

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Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics.
Mandy Bethkenhagen, Abhiraj Sharma, Phanish Suryanarayana, John E Pask, Babak Sadigh

Phys Rev E· January 2023

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Real-space density kernel method for Kohn-Sham density functional theory calculations at high temperature.
Qimen Xu, Xin Jing, Boqin Zhang, John E Pask, Phanish Suryanarayana

J Chem Phys· March 2022

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Development of a Multiphase Beryllium Equation of State and Physics-based Variations.
Christine J Wu, Philip C Myint, John E Pask, Carrie J Prisbrey, Alfredo A Correa

J Phys Chem A· February 2021

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Implementation of Perdew-Zunger self-interaction correction in real space using Fermi-Löwdin orbitals.
Carlos M Diaz, Phanish Suryanarayana, Qimen Xu, Tunna Baruah, John E Pask

J Chem Phys· February 2021

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Real-space formulation of the stress tensor for O(N) density functional theory: Application to high temperature calculations.
Abhiraj Sharma, Sebastien Hamel, Mandy Bethkenhagen, John E Pask, Phanish Suryanarayana

J Chem Phys· July 2020

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Discrete discontinuous basis projection method for large-scale electronic structure calculations.
Qimen Xu, Phanish Suryanarayana, John E Pask

J Chem Phys· September 2018

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TopoMS: Comprehensive topological exploration for molecular and condensed-matter systems.
Harsh Bhatia, Attila G Gyulassy, Vincenzo Lordi, John E Pask, Valerio Pascucci

J Comput Chem· June 2018

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Two-Level Chebyshev Filter Based Complementary Subspace Method: Pushing the Envelope of Large-Scale Electronic Structure Calculations.
Amartya S Banerjee, Lin Lin, Phanish Suryanarayana, Chao Yang, John E Pask

J Chem Theory Comput· June 2018

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Chebyshev polynomial filtered subspace iteration in the discontinuous Galerkin method for large-scale electronic structure calculations.
Amartya S Banerjee, Lin Lin, Wei Hu, Chao Yang, John E Pask

J Chem Phys· October 2016

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Lithium ion solvation and diffusion in bulk organic electrolytes from first-principles and classical reactive molecular dynamics.
Mitchell T Ong, Osvalds Verners, Erik W Draeger, Adri C T van Duin, Vincenzo Lordi, John E Pask

J Phys Chem B· January 2015

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