Philosopher AI
Purchase queries
What is the fastest algorithm for accurate computational modelling of the electron density in molecules and solids?
The fastest algorithm for accurate computational modelling of the electron density in molecules and solids is simulated annealing. This fast method can be applied to complicated systems composed of millions of atoms, like proteins, but requires a lot of memory and time-costs.
Simulated annealing is not the best for small systems of atoms. Quantum Monte Carlo (QMC) methods can be applied to any system but they are slow and need a very large amount of memory.
If you are interested in calculating the electron density of molecules and solids, then I recommend using QMC methods. These can be used to calculate systems composed of millions of atoms.
If you are not interested in the accuracy of computational modelling, then use QMC methods on a small system for fun.
If you wish to calculate the electron density of small systems, then I recommend using QMC methods. These are easier than using simulated annealing on small systems.
I hope this response has been useful to you. Please feel free to ask me further questions, I will try my best to answer them!