Non-periodic finite-element formulation of Kohn–Sham density functional theory P Suryanarayana, V Gavini, T Blesgen, K Bhattacharya, M Ortiz Journal of the Mechanics and Physics of Solids 58 (2), 256-280, 2010 | 131 | 2010 |

SPARC: Accurate and efficient finite-difference formulation and parallel implementation of density functional theory: Isolated clusters S Ghosh, P Suryanarayana Computer Physics Communications 212, 189-204, 2017 | 96 | 2017 |

Anderson acceleration of the Jacobi iterative method: An efficient alternative to Krylov methods for large, sparse linear systems PP Pratapa, P Suryanarayana, JE Pask Journal of Computational Physics 306, 43-54, 2016 | 92 | 2016 |

Bloch wave framework for structures with nonlocal interactions: Application to the design of origami acoustic metamaterials PP Pratapa, P Suryanarayana, GH Paulino Journal of the Mechanics and Physics of Solids 118, 115-132, 2018 | 83 | 2018 |

Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations AS Banerjee, P Suryanarayana, JE Pask Chemical Physics Letters 647, 31-35, 2016 | 81 | 2016 |

Coarse-graining Kohn–Sham density functional theory P Suryanarayana, K Bhattacharya, M Ortiz Journal of the Mechanics and Physics of Solids 61 (1), 38-60, 2013 | 66 | 2013 |

SQDFT: Spectral Quadrature method for large-scale parallel O (N) Kohn–Sham calculations at high temperature P Suryanarayana, PP Pratapa, A Sharma, JE Pask Computer Physics Communications 224, 288-298, 2018 | 55 | 2018 |

Higher-order finite-difference formulation of periodic orbital-free density functional theory S Ghosh, P Suryanarayana Journal of Computational Physics 307, 634-652, 2016 | 54 | 2016 |

Restarted Pulay mixing for efficient and robust acceleration of fixed-point iterations PP Pratapa, P Suryanarayana Chemical Physics Letters 635, 69-74, 2015 | 49 | 2015 |

Ab initio strain engineering of graphene: opening bandgaps up to 1 eV N Kerszberg, P Suryanarayana RSC Advances 5 (54), 43810-43814, 2015 | 49 | 2015 |

Augmented Lagrangian formulation of Orbital-Free Density Functional Theory P Suryanarayana, D Phanish Journal of Computational Physics 275 (15), 524-538, 2014 | 47 | 2014 |

On spectral quadrature for linear-scaling density functional theory P Suryanarayana Chemical Physics Letters 584, 182-187, 2013 | 44 | 2013 |

SPARC: Simulation package for ab-initio real-space calculations Q Xu, A Sharma, B Comer, H Huang, E Chow, AJ Medford, JE Pask, ... SoftwareX 15, 100709, 2021 | 41 | 2021 |

Alternating Anderson–Richardson method: An efficient alternative to preconditioned Krylov methods for large, sparse linear systems P Suryanarayana, PP Pratapa, JE Pask Computer Physics Communications 234, 278-285, 2019 | 38 | 2019 |

Cyclic density functional theory: A route to the first principles simulation of bending in nanostructures AS Banerjee, P Suryanarayana Journal of the Mechanics and Physics of Solids 96, 605-631, 2016 | 37 | 2016 |

Two-level Chebyshev filter based complementary subspace method: pushing the envelope of large-scale electronic structure calculations AS Banerjee, L Lin, P Suryanarayana, C Yang, JE Pask Journal of chemical theory and computation 14 (6), 2930-2946, 2018 | 36 | 2018 |

Spectral Quadrature method for accurate O (N) electronic structure calculations of metals and insulators PP Pratapa, P Suryanarayana, JE Pask Computer Physics Communications 200, 96-107, 2015 | 34 | 2015 |

A mesh-free convex approximation scheme for Kohn–Sham density functional theory P Suryanarayana, K Bhattacharya, M Ortiz Journal of Computational Physics 230 (13), 5226-5238, 2011 | 34 | 2011 |

Symmetry-adapted real-space density functional theory for cylindrical geometries: Application to large group-IV nanotubes S Ghosh, AS Banerjee, P Suryanarayana Physical Review B 100 (12), 125143, 2019 | 32 | 2019 |

Domain switching criteria for ferroelectrics MG Shaikh, S Phanish, SM Sivakumar Computational materials science 37 (1-2), 178-186, 2006 | 32 | 2006 |