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cp2k / cp2k

Quantum chemistry and solid state physics software package
https://www.cp2k.org
GNU General Public License v2.0
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Inquiry about Differences and Connections between CPMD and CP2K. #3328

Closed hongyi-zhao closed 6 months ago

hongyi-zhao commented 6 months ago

Dear CP2K Developers,

I am currently exploring various computational chemistry software options for my research projects and am particularly interested in understanding the specific capabilities and use cases of CPMD and CP2K.

From my preliminary research, I understand that both CPMD and CP2K are powerful tools in the field of computational chemistry and materials science, each with its unique strengths and methodologies. However, I would appreciate it if you could provide more detailed insights or direct me to resources regarding the following aspects:

  1. The main technical and methodological differences between CPMD and CP2K. Specifically, how do their approaches to molecular dynamics simulations and electronic structure calculations differ?

  2. Any shared features or interoperability considerations between CPMD and CP2K. Are there scenarios where using them in conjunction or sequentially would be advantageous?

  3. Recommendations on choosing between CPMD and CP2K based on specific types of projects or research objectives. For example, are there certain types of materials or systems for which one software might be more suitable than the other?

I understand that both tools have their unique strengths, and making a choice largely depends on the specific requirements of the research. However, any insights you could provide would be immensely helpful in guiding my decision.

Thank you very much for your time and assistance. I look forward to your response.

Best regards, Zhao

oschuett commented 6 months ago

I might be biased, but I'd say "Use CPMD if you want to run first generation Car-Parrinello, otherwise pick CP2K ;-)"

hongyi-zhao commented 6 months ago
  1. Does CP2K stand for "Car-Parinello 2000"?
  2. See here for the related discussion.
oschuett commented 6 months ago

Does CP2K stand for "Car-Parinello 2000"?

It does, but the original Car-Parrinello method was never actually implemented in CP2K.

See here for the related discussion.

Thanks for the link! I didn't realize there exists a StackExchange for materials science.

oschuett commented 6 months ago

I added a link to https://mattermodeling.stackexchange.com/questions/tagged/cp2k to our website.