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
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
