Towards exascale fully relativistic pseudopotential density functional theory calculations enabled by mixed-precision computation and compressed-communication using residual based subspace iteration
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| Main Authors: | , , , , , , , , |
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| Format: | Preprint |
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2026
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| _version_ | 1866917544466579456 |
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| author | Kodali, Nikhil Panigrahi, Gourab Gupta, Nishant Ramakrishnan, Kartick G, Sundaresan Panch, Rudra Das, Sambit Rao, Vishwas Motamarri, Phani |
| author_facet | Kodali, Nikhil Panigrahi, Gourab Gupta, Nishant Ramakrishnan, Kartick G, Sundaresan Panch, Rudra Das, Sambit Rao, Vishwas Motamarri, Phani |
| contents | Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of cubic-scaling density functional theory (DFT) by introducing complex 2-component wavefunctions per electron and consequently much larger eigenproblems. We present a GPU-centric high-performance framework for NC-SOC DFT that combines: (i) algorithmic advances for solving finite-element (FE) discretized DFT equations; (ii) residual-based Chebyshev filtered subspace iteration (R-ChFSI), tolerant to inexact matrix-vector products, for the resulting sparse generalized eigenproblem; (iii) a matrix-free strategy for accelerating FE Poisson solver; (iv) R-ChFSI-enabled mixed-precision computation with block floating-point compressed MPI communication at compression ratios over 4x, preserving double-precision robustness while reducing compute and data movement costs; and (v) a communication efficient band-partitioning algorithm to improve scalability. Numerical results demonstrate improved time-to-solution and excellent scaling on exascale architectures, enabling fully relativistic pseudopotential DFT simulations of up to 100,000 electrons. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_30128 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Towards exascale fully relativistic pseudopotential density functional theory calculations enabled by mixed-precision computation and compressed-communication using residual based subspace iteration Kodali, Nikhil Panigrahi, Gourab Gupta, Nishant Ramakrishnan, Kartick G, Sundaresan Panch, Rudra Das, Sambit Rao, Vishwas Motamarri, Phani Materials Science Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of cubic-scaling density functional theory (DFT) by introducing complex 2-component wavefunctions per electron and consequently much larger eigenproblems. We present a GPU-centric high-performance framework for NC-SOC DFT that combines: (i) algorithmic advances for solving finite-element (FE) discretized DFT equations; (ii) residual-based Chebyshev filtered subspace iteration (R-ChFSI), tolerant to inexact matrix-vector products, for the resulting sparse generalized eigenproblem; (iii) a matrix-free strategy for accelerating FE Poisson solver; (iv) R-ChFSI-enabled mixed-precision computation with block floating-point compressed MPI communication at compression ratios over 4x, preserving double-precision robustness while reducing compute and data movement costs; and (v) a communication efficient band-partitioning algorithm to improve scalability. Numerical results demonstrate improved time-to-solution and excellent scaling on exascale architectures, enabling fully relativistic pseudopotential DFT simulations of up to 100,000 electrons. |
| title | Towards exascale fully relativistic pseudopotential density functional theory calculations enabled by mixed-precision computation and compressed-communication using residual based subspace iteration |
| topic | Materials Science |
| url | https://arxiv.org/abs/2605.30128 |