7건 · 관련도순
Architectures and techniques for neural operators on discontinuous PDE solutions (shocks, contact discontinuities, steep gradients). Covers local-global spectral design (ShockFNO), reflection padding for non-periodic BCs, resolution scaling for shock width, and frequency-band error diagnostics. Use for low-viscosity Burgers, compressible Euler, Riemann problems, or any PDE where standard FNO produces Gibbs oscillations.
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Prepares Claude Code or OpenAI Codex for in-depth research with hyperresearch, then hands the request to a structured workflow for research reports, literature reviews, and analysis using multiple sources with verified citations.
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NEB-IRC activation energy pipeline for reaction barriers using GFN2-xTB and pysisyphus. Optimize reactant and product geometries, run CI-NEB path search, optimize the transition state with a Hessian, verify with IRC (one imaginary mode, endpoints matching reactant/product, single NEB maximum), and report the electronic and Gibbs barriers. Use when you need a transition state, reaction barrier, activation energy, minimum energy path, or intrinsic reaction coordinate. Covers reactant/product atom-ordering pitfalls, feasibility sizing for single-core runs, and thermochemistry corrections. Renders an IRC energy-profile plot and an animated TS imaginary-mode HTML viewer. For 2D reaction scheme drawing use rdkit-chemdraw-cdxml.
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Think and work like an expert Mathematical Physicist. Use when a task calls for Mathematical Physicist judgment. Reasons from Hilbert-space domains, Wightman/OS and Haag–Kastler axioms, constructive QFT, Gibbs measures, and spectral/scattering theory; uses Reed–Simon, Glimm–Jaffe, MathSciNet/math-ph, while treating wrong self-adjoint extensions, invalid Wick rotation, limit-order swaps, and lattice-as-continuum claims as first-class failure modes.
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Think and work like an expert Geochemist. Use when a task calls for Geochemist judgment. Reasons from Gibbs equilibria, mass and isotope balance, and fluid–rock interaction through stable (δ) and radiogenic (ε, isochron) systems, ICP-MS/LA-ICP-MS/TIMS/MC-ICP-MS/IRMS, PHREEQC/Perple_X phase modeling, and EarthChem/GeoReM workflows while treating alteration, matrix effects, Pb loss, mixing arrays, and Fretwell’s Law violations as first-class failure modes.
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Expert-level thermodynamics knowledge. Use when working with heat, temperature, entropy, thermodynamic laws, heat engines, refrigerators, phase transitions, statistical mechanics, or thermodynamic cycles. Also use when the user mentions 'entropy', 'enthalpy', 'Carnot', 'heat engine', 'thermodynamic cycle', 'ideal gas', 'phase transition', 'Gibbs free energy', 'specific heat', 'thermal equilibrium', or 'second law'.
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Expert-level physical chemistry knowledge. Use when working with thermodynamics, chemical kinetics, quantum chemistry, statistical mechanics, spectroscopy, electrochemistry, or surface chemistry. Also use when the user mentions 'Gibbs energy', 'equilibrium constant', 'reaction kinetics', 'rate law', 'activation energy', 'Arrhenius', 'partition function', 'Schrodinger equation', 'molecular orbital', 'electrochemistry', 'Nernst equation', or 'surface adsorption'.
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