LADeQ is an LLM-driven workflow that autonomously discovers and implements approximation algorithms for CCSD and CISD calculations, delivering speedups while respecting user-specified error tolerances.
The Journal of Chemical Physics , volume =
3 Pith papers cite this work. Polarity classification is still indexing.
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UNVERDICTED 3representative citing papers
ibDET allows dense Brillouin-zone sampling in EOM-CCSD, cutting finite-size errors and yielding 0.27 eV MAE to experimental band gaps on ten semiconductors and insulators.
A reorganized Hartree-Fock framework imposes tunable orbital locality by pairing local degrees of freedom with local solution conditions, maintaining efficient SCF optimization and competitive reaction-energy accuracy.
citing papers explorer
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LLM-Guided Test-Time Discovery of Quantum-Chemical Approximation Algorithms
LADeQ is an LLM-driven workflow that autonomously discovers and implements approximation algorithms for CCSD and CISD calculations, delivering speedups while respecting user-specified error tolerances.
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Resolving Finite-Size Errors in EOM-CCSD Band Gaps of Solids with Interacting-Bath Dynamical Embedding Theory
ibDET allows dense Brillouin-zone sampling in EOM-CCSD, cutting finite-size errors and yielding 0.27 eV MAE to experimental band gaps on ten semiconductors and insulators.
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Approximating Hartree-Fock theory via an efficiently local reformulation
A reorganized Hartree-Fock framework imposes tunable orbital locality by pairing local degrees of freedom with local solution conditions, maintaining efficient SCF optimization and competitive reaction-energy accuracy.