Dear siesta uses:
Recently, I want to do some molecular dynamic simulations at finite
temperature for large systems containing about 600 atoms. As the
system is huge one, Order-N method is a good choice. I do not have
experience about Order-N calculations and need helpfrom you.
I have two questions as list following:
I.:Can I use Order-N method to do finite-temperature(for example 3500K)
molecular dynamic calculations?
II:The Order-N method just can be used for the system with large band gap.
Does there some criterion existing for the value of band gap?
In other words, How can I determine where the band gap is enough or
not for the Order-N method?
Thanks very much!
Best wishes
Yours: Wang
