Atomistic simulation requires three things: knowledge of the science, compute-efficient implementation of simulations, and accessible interfaces to the...

Atomistic simulation requires three things: knowledge of the science, compute-efficient implementation of simulations, and accessible interfaces to the simulation stack. The first remains the researcher’s domain, as no tool substitutes for knowing what to simulate or recognizing a physically meaningful result. NVIDIA ALCHEMI Toolkit, introduced earlier this year, has dramatically reduced the…

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For decades, computational chemistry has faced a tug-of-war between accuracy and speed. Ab initio methods like density functional theory (DFT) provide high...

For decades, computational chemistry has faced a tug-of-war between accuracy and speed. Ab initio methods like density functional theory (DFT) provide high fidelity but are computationally expensive, limiting researchers to systems of a few hundred atoms. Conversely, classical force fields are fast but often lack the chemical accuracy required for complex bond-breaking or transition-state analysis.

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