Monte Carlo simulation for calculating the exchange couplings

[NW]

Hello,

Is it possible to use Monte Carlo simulation for calculating the exchange couplings in QuantumATK?

[Daniele Stradi]

Hello,

there is no Monte-Carlo implementation in QuantumATK to calculate the exchange coupling constants, becasuse QuantumATK implements an efficient Green's function-based method to obtain  the exchange couplings at all orders (nearest neighbor, next-nearest neighbor, etc..). The method is implemented in the Heisenberg Exchange class:

https://docs.quantumatk.com/manual/Types/HeisenbergExchange/HeisenbergExchange.html

Best Regards,
Daniele