MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
Kohn, Density functional and density matrix method scaling linearly with the number of atoms, Physical Review Letters 76 (1996) 3168–3171
3 Pith papers cite this work. Polarity classification is still indexing.
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Introduces torch-pme and jax-pme libraries that embed Ewald-based long-range methods and purified descriptors into atomistic ML for accurate handling of non-local physical interactions.
SALMON 2.3 implements divide-and-conquer DFT ground-state initialization with orbital reconstruction, achieving linear scaling and enabling real-time TDDFT on systems up to 4134 atoms.
citing papers explorer
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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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Fast and flexible long-range models for atomistic machine learning
Introduces torch-pme and jax-pme libraries that embed Ewald-based long-range methods and purified descriptors into atomistic ML for accurate handling of non-local physical interactions.
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SALMON 2.3: Implementation of divide-and-conquer ground-state initialization for large-scale real-time TDDFT
SALMON 2.3 implements divide-and-conquer DFT ground-state initialization with orbital reconstruction, achieving linear scaling and enabling real-time TDDFT on systems up to 4134 atoms.