MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
Goedecker , author M
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2026 4verdicts
UNVERDICTED 4representative citing papers
Transition path sampling serves as an active learning engine to build machine-learned potentials accurate in barrier regions, enabling discovery of multiple protonation mechanisms in CO2 reduction on copper.
SA-ADAPT reaches near-CASSCF accuracy for a multiconfigurational surface chemistry benchmark using far fewer operators than SA-fUCCSD, with a modified selection scheme speeding convergence.
DFT calculations show guest atom ionization potential controls stability and rattler motion in A8T27Pn19 clathrates, spin-orbit coupling matters for heavy elements, and synthesis yields new compounds but misses the target phases.
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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Discovering Reaction Mechanisms with Transition Path Sampling-Based Active Learning of Machine-Learned Potentials
Transition path sampling serves as an active learning engine to build machine-learned potentials accurate in barrier regions, enabling discovery of multiple protonation mechanisms in CO2 reduction on copper.
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State-Averaged Quantum Algorithms for Multiconfigurational Surface Chemistry: A Benchmark on Rh@TiO2(110)
SA-ADAPT reaches near-CASSCF accuracy for a multiconfigurational surface chemistry benchmark using far fewer operators than SA-fUCCSD, with a modified selection scheme speeding convergence.
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Stability and superstructural ordering of alkali-triel-pnictide clathrates A$_8$T$_{27}$Pn$_{19}$
DFT calculations show guest atom ionization potential controls stability and rattler motion in A8T27Pn19 clathrates, spin-orbit coupling matters for heavy elements, and synthesis yields new compounds but misses the target phases.