RealQM for Fluids and Metals

Here is what Claude Code identifies as aspects of fluids and metals which can be explored by RealQM:

⏺ RealQM opens up simulations that classical MD cannot do because they require quantum mechanics:

  Fluids

  Water:

  - Proton transfer in water (H₂O → OH⁻ + H⁺) — bonds break/form, impossible in classical MD

  - Autoionization — watch water spontaneously form H₃O⁺ + OH⁻

  - Ice formation — H-bond network crystallization from liquid

  - Supercritical water — compress water beyond critical point, watch bonding change

  - Acid/base chemistry — HCl in water, proton donation to H₂O

  Other fluids:

  - Liquid ammonia — NH₃ H-bond networks (different from water)

  - Liquid HF — strongest H-bonds, chain formation

  - Mixed solvents — water + ethanol, competition for H-bonds

  Metals

  Electronic properties:

  - Band structure emergence — watch electron delocalization as atoms come together

  - Conductor vs insulator — Li lattice (conductor) vs diamond C lattice (insulator), same Z=4 but different bonding

  - Fermi surface — electron domain shapes in metals

  Mechanical properties:

  - Crack propagation — break a bond in the lattice, watch the crack tip advance (bonds breaking quantum mechanically!)

  - Dislocation motion — shift one row of atoms, watch how the defect moves

  - Plastic deformation — squeeze the lattice, watch slip planes form

  - Surface catalysis — molecule lands on metal surface, bonds break

  Phase transitions:

  - Melting — heat the lattice, watch order→disorder transition

  - Alloys — mix Li + Na, see how different core sizes arrange

  What makes RealQM unique

  ┌──────────────────────────────┬──────────────────────┐

  │         Classical MD         │        RealQM        │

  ├──────────────────────────────┼──────────────────────┤

  │ Cannot break bonds           │ Bonds break and form │

  ├──────────────────────────────┼──────────────────────┤

  │ Fixed charges                │ Charges redistribute │

  ├──────────────────────────────┼──────────────────────┤

  │ Parameterized                │ No parameters        │

  ├──────────────────────────────┼──────────────────────┤

  │ Cannot do metals + molecules │ Same code for both   │

  ├──────────────────────────────┼──────────────────────┤

  │ Cannot do chemistry          │ Chemistry happens    │

  └──────────────────────────────┴──────────────────────┘

  The headline capability: the same code that folds proteins in water can also crack a metal or run an acid-base reaction.

  No force field switching, no reparameterization. Just solve the Schrödinger equation.

  Most impactful applications:

  1. Crack propagation in metals — bonds breaking at the crack tip, impossible in classical MD

  2. Water splitting on catalytic surfaces — H₂O on metal, bond breaks

  3. Battery electrochemistry — Li intercalation, electron transfer at electrode

  4. Corrosion — metal dissolving in water, bond by bond