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.
