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Roadmap on electronic structure codes in the exascale era
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Cyclic density functional theory: A route to the first principles simulation of bending in nanostructures
Amartya S. Banerjee and Phanish Suryanarayana
Journal of the Mechanics and Physics of Solids, 2016, 96, 605
DOI: 10.1016/j.jmps.2016.08.007

SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems
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Efficient Computation of the Hartree–Fock Exchange in Real-Space with Projection Operators
Nicholas M. Boffi, Manish Jain and Amir Natan
J. Chem. Theory Comput., 2016, 12, 3614
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Symmetry-adapted real-space density functional theory for cylindrical geometries: Application to large group-IV nanotubes
Swarnava Ghosh, Amartya S. Banerjee and Phanish Suryanarayana
Phys. Rev. B, 2019, 100
DOI: 10.1103/PhysRevB.100.125143

General Approach for Reducing Continuous Translational Symmetry Errors in Finite Difference Real-Space Calculations
Tian Qiu, Leeor Kronik and Andrew M. Rappe
J. Chem. Theory Comput., 2020, 16, 4327
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Discrete discontinuous basis projection method for large-scale electronic structure calculations
Qimen Xu, Phanish Suryanarayana and John E. Pask
The Journal of Chemical Physics, 2018, 149
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Efficient Temperature-Dependent Green’s Functions Methods for Realistic Systems: Compact Grids for Orthogonal Polynomial Transforms
Alexei A. Kananenka, Jordan J. Phillips and Dominika Zgid
J. Chem. Theory Comput., 2016, 12, 564
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Improving the precision of forces in real-space pseudopotential density functional theory
Deena Roller, Andrew M. Rappe, Leeor Kronik and Olle Hellman
The Journal of Chemical Physics, 2024, 161
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Finite Difference Interpolation for Reduction of Grid-Related Errors in Real-Space Pseudopotential Density Functional Theory
Deena Roller, Andrew M. Rappe, Leeor Kronik and Olle Hellman
J. Chem. Theory Comput., 2023, 19, 3889
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Theoretical Study of the Impact of Vacancies and Disorder on the Electronic Properties of Cu2–xSe
Jonathan M. Klan, Daniel K. Harper, Jonathan P. Ruffley, Xing Yee Gan, Jill E. Millstone and J. Karl Johnson
J. Phys. Chem. C, 2021, 125, 12324
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