--- title: "Establishing a new QM/MM design principle based on electronic-state responses" url: https://daily.dev/posts/establishing-a-new-qm-mm-design-principle-based-on-electronic-state-responses-a4tvnlep2 source_url: https://phys.org/news/2026-01-qmmm-principle-based-electronic-state.html type: article source: "Phys.org" published: 2026-01-26T22:09:48.478Z updated: 2026-01-26T22:10:33.243Z tags: ["machine-learning", "quantum-computing"] reading_time: 3 upvotes: 0 comments: 0 language: en --- > ## Documentation Index > Fetch the complete documentation index at: https://daily.dev/llms.txt > Use this file to discover all available pages before exploring further. # Establishing a new QM/MM design principle based on electronic-state responses **[Phys.org](https://daily.dev/sources/phys)** · 3 min read · 0 upvotes · 0 comments ## Summary Researchers have developed a new design principle for QM/MM simulations that automatically determines the quantum-mechanical region based on electronic-state responses like charge redistribution and molecular orbital energy changes. This approach eliminates the subjective boundary definition that has plagued conventional QM/MM methods, improving reproducibility and predictive reliability. The principle was validated across diverse systems including inorganic porous materials and biomolecular systems, maintaining chemical accuracy while being compatible with various quantum-chemical methods like DFT and ab initio approaches. Future integration with machine learning could enable automated design of complex materials and reaction systems. ## Full article daily.dev links to this article rather than hosting it. Read it at the original source: ## Similar posts on daily.dev - [Automatic detection of single-electron regime and virtual gate definition in quantum dots using U-Net and clustering](https://daily.dev/posts/automatic-detection-of-single-electron-regime-and-virtual-gate-definition-in-quantum-dots-using-u-ne-tvmpbtf7g) · Nature · 0 upvotes · 0 comments - [Quantum modeling for breakthroughs in materials science and sustainable energy](https://daily.dev/posts/quantum-modeling-for-breakthroughs-in-materials-science-and-sustainable-energy-9268kygeh) · MIT News · 0 upvotes · 0 comments - [Reshaping computation with quantum mechanics](https://daily.dev/posts/reshaping-computation-with-quantum-mechanics-txlyyknal) · Nature · 0 upvotes · 0 comments --- Tags: [#machine-learning](https://daily.dev/tags/machine-learning), [#quantum-computing](https://daily.dev/tags/quantum-computing) [View this post on daily.dev](https://daily.dev/posts/establishing-a-new-qm-mm-design-principle-based-on-electronic-state-responses-a4tvnlep2)