Top Page > Browsing
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?
メンテ
Page: [1]

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

Hi,

There are many ways to estimate melting temperatures
such as https://journals.aps.org/prb/pdf/10.1103/PhysRevB.96.224202

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
http://www.openmx-square.org/tech_notes/DC-LNO.pdf

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

Regards,

TO
メンテ

Page: [1]

Thread Title (must) Move the thread to the top
Your Name (must)
E-Mail (must)
URL
Password (used in modification of the submitted text)
Comment (must)

   Save Cookie