[QE-users] Thermodynamic integration to ideal gas

[mkondrin]

Dear QE developers and users,

I have a suggestions regarding enhancement of application of molecular 
dynamics simulator cp.x. This concerns introducing into it the 
possibility to evaluate thermodynamic integration from the actual DFT 
system to the reference one (which is deal gas). For this purpose it is 
enough to introduce single additional parameter which scales the 
calculated DFT energy in the range 0.0-1.0 and the correspondingly the 
forces acting on ions. It is similar to the SCALEE parameter in VASP 
(https://www.vasp.at/wiki/index.php/SCALEE). This enhancement enables 
one to calculate the melting temperature of substances in a way similar 
to the one applied in the publication 
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.121.195701.

In the whole it seems that there is not much of the code modification 
involved but this improvement significantly widens the applicability 
area of Quantum ESPRESSO.

Sincerely yours,
M. V. Kondrin