J. Pask

发表

Chebyshev polynomial filtered subspace iteration in the discontinuous Galerkin method for large-scale electronic structure calculations.

Chao Yang, Wei Hu, Lin Lin, 2016, The Journal of chemical physics.

Lithium ion solvation and diffusion in bulk organic electrolytes from first-principles and classical reactive molecular dynamics.

Erik W Draeger, Vincenzo Lordi, Osvalds Verners, 2015, The journal of physical chemistry. B.

SPARC: Simulation Package for Ab-initio Real-space Calculations

Andrew J. Medford, Benjamin M. Comer, Edmond Chow, 2020, SoftwareX.

Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations

Phanish Suryanarayana, John E. Pask, Amartya S. Banerjee, 2015, 1512.01604.

Finite-element methods in electronic-structure theory

J. Pask, P. Sterne, B. M. Klein, 2001 .

Real-space formulation of the stress tensor for O(N) density functional theory: Application to high temperature calculations.

Phanish Suryanarayana, J. Pask, Abhiraj Sharma, 2020, The Journal of chemical physics.

Finite element methods in ab initio electronic structure calculations

J. Pask, P. Sterne, 2005 .

Convergence Analysis of a Locally Accelerated Preconditioned Steepest Descent Method for Hermitian-Definite Generalized Eigenvalue Problems

Z. Bai, N. Sukumar, J. Pask, 2016, Journal of Computational Mathematics.

Large-scale quantum mechanical simulations of high-Z metals

R. Q. Hood, J. Pask, L. Yang, 2007 .

Orbital-enriched flat-top partition of unity method for the Schrödinger eigenproblem

M. Schweitzer, Albert Ziegenhagel, N. Sukumar, 2018, Computer Methods in Applied Mechanics and Engineering.

Equation of state of boron nitride combining computation, modeling, and experiment

Lin H. Yang, R. London, B. Militzer, 2019, Physical Review B.

Comparison of ablators for the polar direct drive exploding pusher platform

Lin H. Yang, R. London, B. Blue, 2020, 2006.15635.

Roadmap on electronic structure codes in the exascale era

J. Chelikowsky, D. Bowler, T. Miyazaki, 2022, Modelling and Simulation in Materials Science and Engineering.

Soft and transferable pseudopotentials from multi-objective optimization

Andrew J. Medford, Phanish Suryanarayana, M. F. Shojaei, 2022, Comput. Phys. Commun..

Design of spintronic materials with simple structures.

J. Pask, L. Yang, C. Fong, 2007, Journal of nanoscience and nanotechnology.

dftatom: A robust and general Schrödinger and Dirac solver for atomic structure calculations

Jirí Vackár, Ondrej Certík, John E. Pask, 2012, Comput. Phys. Commun..

Solvation and Dynamics of Sodium and Potassium in Ethylene Carbonate from Ab Initio Molecular Dynamics Simulations

Amit Samanta, Vincenzo Lordi, John E. Pask, 2017 .

Intercalation of Lithium into Graphite: Insights from First-Principles Simulations

T. Pham, J. Pask, V. Lordi, 2020 .

Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics.

B. Sadigh, Phanish Suryanarayana, J. Pask, 2021, Physical review. E.

Classical and enriched finite element formulations for Bloch‐periodic boundary conditions

John E. Pask, N. Sukumar, N. Sukumar, 2009 .

Spin-polarized ballistic transport in a thin superlattice of zinc blende half-metallic compounds

Lin H. Yang, C. Y. Fong, W. Pickett, 2005 .

Electronic and magnetic properties of zinc blende half-metal superlattices

J. Pask, L. Yang, C. Fong, 2003 .

Six low-strain zinc-blende half metals: An ab initio investigation

Lin H. Yang, C. Y. Fong, W. Pickett, 2003 .

Discrete discontinuous basis projection method for large-scale electronic structure calculations.

Phanish Suryanarayana, Qimen Xu, Phanish Suryanarayana, 2018, The Journal of chemical physics.

A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix

Chao Yang, Eugene Vecharynski, John E. Pask, 2014, J. Comput. Phys..

Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations

Zhaojun Bai, Yunfeng Cai, N. Sukumar, 2013, J. Comput. Phys..

Half-metallic materials and their properties

J. Pask, L. Yang, C. Fong, 2013 .

Implementation of Perdew-Zunger self-interaction correction in real space using Fermi-Löwdin orbitals.

Phanish Suryanarayana, J. Pask, Qimen Xu, 2021, The Journal of chemical physics.

Real-space local polynomial basis for solid-state electronic-structure calculations: A finite-element approach

C. Y. Fong, J. Pask, P. Sterne, 1999, cond-mat/9903313.

Physical origin of measured magnetic moment in MnxSi1-x with x=0.1%

John E. Pask, C. Y. Fong, Michael Shaughnessy, 2009, NanoScience + Engineering.

TopoMS: Comprehensive topological exploration for molecular and condensed‐matter systems

Valerio Pascucci, Peer-Timo Bremer, Attila Gyulassy, 2018, J. Comput. Chem..

Calculation of positron observables using a finite-element-based approach

Philip A. Sterne, J. Pask, P. Sterne, 1998 .

Linear scaling solution of the all-electron Coulomb problem in solids

N. Sukumar, N. Sukumar, J. Pask, 2010, 1004.1765.

Alternating Anderson-Richardson method: An efficient alternative to preconditioned Krylov methods for large, sparse linear systems

Phanish Suryanarayana, John E. Pask, Phanisri P. Pratapa, 2016, Comput. Phys. Commun..

Anderson acceleration of the Jacobi iterative method: An efficient alternative to Krylov methods for large, sparse linear systems

Phanish Suryanarayana, John E. Pask, Phanisri P. Pratapa, 2016, J. Comput. Phys..

Two-Level Chebyshev Filter Based Complementary Subspace Method: Pushing the Envelope of Large-Scale Electronic Structure Calculations.

Phanish Suryanarayana, Chao Yang, Lin Lin, 2017, Journal of chemical theory and computation.

SQDFT: Spectral Quadrature method for large-scale parallel O(N) Kohn-Sham calculations at high temperature

Phanish Suryanarayana, John E. Pask, Phanisri P. Pratapa, 2017, Comput. Phys. Commun..

Spectral Quadrature method for accurate O(N) electronic structure calculations of metals and insulators

Phanish Suryanarayana, Phanisri P. Pratapa, Phanisri P. Pratapa, 2016, Comput. Phys. Commun..

Partition of unity finite element method for quantum mechanical materials calculations

John E. Pask, N. Sukumar, N. Sukumar, 2016, 1611.00731.

Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

Chao Yang, Wei Hu, Lin Lin, 2012, J. Comput. Phys..

Partition-of-unity finite-element method for large scale quantum molecular dynamics on massively parallel computational platforms

John E. Pask, N. Sukumar, M. Guney, 2011 .

Efficient adaptive integration of functions with sharp gradients and cusps in n‐dimensional parallelepipeds

N. Sukumar, N. Sukumar, J. Pask, 2012, 1202.5341.

Origin of large moments in Mn$_x$Si$_{1-x}$ at small x

Lin H. Yang, J. Pask, C. Fong, 2009, 0906.3502.

Intercalation of Lithium into Graphite: Effects of Surface Chemical Composition from First-Principles Simulations

T. Pham, J. Pask, V. Lordi, 2018 .

Half-metallic digital ferromagnetic heterostructure composed of a delta-doped layer of Mn in Si.

Lin H. Yang, W. Pickett, J. Pask, 2005, Physical review letters.

Real-space density kernel method for Kohn-Sham density functional theory calculations at high temperature.

Phanish Suryanarayana, J. Pask, Qimen Xu, 2021, The Journal of chemical physics.

Theoretical Study of Electronic Properties of Zintl Phase KSi

J. Pask, S. Kauzlarich, L. Yang, 1998 .

Theoretical Study of Electronic Properties of Zintl Phase KSi.

J. Pask, S. Kauzlarich, L. Yang, 1999 .

Structural, Electronic, and Magnetic Properties of MnO

C. Hellberg, J. Kortus, J. Pask, 2000, cond-mat/0012340.

Accuracy of Kohn-Sham density functional theory for warm- and hot-dense matter equation of state

Phanish Suryanarayana, J. Pask, A. Bhardwaj, 2023, 2308.08132.

Spectral-partitioned Kohn-Sham density functional theory.

B. Sadigh, D. Åberg, J. Pask, 2023, Physical review. E.

Kohn-Sham accuracy from orbital-free density functional theory via Δ-machine learning.

Phanish Suryanarayana, J. Pask, Shashikant Kumar, 2023, The Journal of chemical physics.

Assessing the source of error in the Thomas-Fermi-von Weizsäcker density functional.

Phanish Suryanarayana, J. Pask, I. Mazin, 2023, The Journal of chemical physics.

High-order finite element method for atomic structure calculations

N. Sukumar, G. Manzini, J. Pask, 2023, Computer Physics Communications.

Version 2.0.0 -- SPARC: Simulation Package for Ab-initio Real-space Calculations

Phanish Suryanarayana, J. Pask, Qimen Xu, 2023, 2305.07679.

Development of a Multiphase Beryllium Equation of State and Physics-based Variations.

Phanish Suryanarayana, J. Pask, P. C. Myint, 2021, The journal of physical chemistry. A.

Spectral scheme for atomic structure calculations in density functional theory

Phanish Suryanarayana, J. Pask, A. Medford, 2024, 2406.00534.

Theory of Positron Annihilation in Helium‐Filled Bubbles in Plutonium

J. Pask, P. Sterne, 2003 .

SPARC v2.0.0: Spin-orbit coupling, dispersion interactions, and advanced exchange-correlation functionals

Phanish Suryanarayana, J. Pask, Qimen Xu, 2024, Softw. Impacts.

On-the-fly machine learned force fields for the study of warm dense matter: Application to diffusion and viscosity of CH

Phanish Suryanarayana, J. Pask, Shashikant Kumar, 2024, Physics of Plasmas.