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Free energy from TPQ calculations

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Free energy from TPQ calculations

Posted by TMueller83 at June 01. 2017

Hi,

as far as I understand the docs, results for the free energy or the entropy are not directly computed or written to the output files in the TPQ calculations. Therefore I would like to ask you, what would be the best way to obtain these observables? I think one way to obtain the entropy would be to integrate the inverse temperature by the energy, but maybe there is a more direct way to obtain S? Thank you in advance!

Best regards,
and keep up the great work!

Re: Free energy from TPQ calculations

Posted by 河村光晶 at June 04. 2017

I think some HPhi users have a script (python etc.) to compute those quantities.

Mitsuaki

Re: Free energy from TPQ calculations

Posted by 山地洋平 at June 05. 2017

Hi!

To calculate free energy and entropy, the canonical TPQ algorithm
(Sugiura & Shimizu, PRL 2013) is a better way.
Within this fiscal year, we will implement the canonical TPQ
as an optional choice.

Re: Free energy from TPQ calculations

Posted by 河村光晶 at June 05. 2017

Dear Dr. Yamaji

Thank you for your reply !

In your study (PRL 113, 107201), how did you obtain the entropy ?  The canonical algorithm or the integration of the inverse temperature with respect to the energy ?

Best regard,

Mitsuaki Kawamura

Re: Free energy from TPQ calculations

Posted by 山地洋平 at June 05. 2017

Dear Mitsuaki:

In that paper, we just integrated heat capatcity.

 

Bests,

Youhei

Re: Free energy from TPQ calculations

Posted by TMueller83 at June 06. 2017

Hi,

thank you all for your kind replies! The implementation of the canonical TPQ algorithm would be of course extremely nice! The method of Dr. Yamaji to integrate the specific heat is of also a very good solution, which I will try. Thanks a lot so far!

Best regards!

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