Quantumchemistry simulation
While molecular dynamics simulations are comfortably more than sufficient to simulate highly stable crystolecule nanomachinery,
they are not well suited for the simulation of chemical bonds under extreme strains as they are often occurring in the labile transition states of chemical reactions (including piezomechanosynthesis).
For these cases the more accurate simulation method of quantum-chemistry is needed.
Quantum chemistry considers more than just pairwise local interactions simplified to classical springs.
This makes computational effort rapidly increase with each atom added to the simulated system.
Making quantum-chemistry unsuitable for larger systems where relevant levels of self-interaction are not limited to being very local.
Related
- Atomic orbitals
- Tooltip chemistry
- Piezomechanosynthesis
- A Minimal Toolset for Positional Diamond Mechanosynthesis (paper)
