SLayerGen generates crystals invariant to any space or layer group via autoregressive lattice and Wyckoff sampling plus equivariant diffusion, achieving gains over bulk models on diperiodic materials after correcting a prior loss inconsistency for hexagonal groups.
DFT-FE – A massively parallel adaptive finite-element code for large-scale density functional theory calculations.Comput
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Bulk boundary conditions plus density-matrix locality let Kohn–Sham DFT compute surface and adsorption energies on a localized surface domain that matches slab accuracy.
A new high-performance framework combining R-ChFSI, mixed-precision computation, and compressed communication enables exascale fully relativistic pseudopotential DFT calculations for systems up to 100,000 electrons.
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SLayerGen: a Crystal Generative Model for all Space and Layer Groups
SLayerGen generates crystals invariant to any space or layer group via autoregressive lattice and Wyckoff sampling plus equivariant diffusion, achieving gains over bulk models on diperiodic materials after correcting a prior loss inconsistency for hexagonal groups.
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Bulk Boundary Condition for Surface Calculations in Density Functional Theory
Bulk boundary conditions plus density-matrix locality let Kohn–Sham DFT compute surface and adsorption energies on a localized surface domain that matches slab accuracy.
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Towards exascale fully relativistic pseudopotential density functional theory calculations enabled by mixed-precision computation and compressed-communication using residual based subspace iteration
A new high-performance framework combining R-ChFSI, mixed-precision computation, and compressed communication enables exascale fully relativistic pseudopotential DFT calculations for systems up to 100,000 electrons.