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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MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
NISQ quantum simulation of spin-wave spectra in 2D chromium tri-halide magnets achieves agreement with classical benchmarks at quasi-constant wall-time scaling.
citing papers explorer
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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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Reduction of finite-size effects for second-order M{\o}ller-Plesset perturbation theory with singularity subtraction
MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
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Quantum Simulation of Magnetic Materials: from Ab-Initio to NISQ
NISQ quantum simulation of spin-wave spectra in 2D chromium tri-halide magnets achieves agreement with classical benchmarks at quasi-constant wall-time scaling.