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Melting temperature
Date: 2020/10/09 19:19
Name: Artem Pulkin

What would be the most computationally efficient way of estimating the melting temperature using OpenMX molecular dynamics?
Page: [1]

Re: Melting temperature ( No.1 )
Date: 2020/10/21 17:01
Name: T. Ozaki


There are many ways to estimate melting temperatures
such as

If your system contains 200 Si atoms, and you have enough computational
resourses having 4000 cores, one MD step may be 30-40 seconds on average
when the DC-LNO method is used, as we discussed in the page 10 of

The combination of the DC-LNO method and other techniques can be a proper
way to estimate melting temperature.



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