Feature Request

[Dev Rana]

Hello CP2K community,

I'd like to request some features for forthcoming versions. Specifically, from MD being able to calculate:

1) electric/thermal conductivity and other electrical properties

2) Youngs Modulus and other mechanical properties

Best Regards,

Devyesh Rana

[Thomas Kühne]

Dear Devyesh Rana, 

the mechanical properties your are referring to are best calculated by your own 

post-processing tools based on static CP2K calculations and as such, in my 

opinion, not matter of the electronic structure core itself. 

Even though the same holds also for the calculation of thermal and electric 

conductivities, they are indeed much more subtle. The former can be computed 

via the time-integral of the autocorrelation function of the heat flux. Alternatively, 

non-equilibrium MD techniques can be used for faster convergence, but do have 

their own problems. 

Please have a look e.g. at Donadio & Galli, Phys. Rev. Lett. 99, 255502 (2007) 

and references therein for a particular instructive treatment on the matter. 

Very recently, we have devised a novel approach, which appears to be very 

fast converging, but have only demonstrated that for the electric conductivity 

(thermal conductivity should be analog and is matter of current investigations) 

in solids, which only requires the calculation of the density matrix within CP2K: 

https://arxiv.org/pdf/2007.01226.pdf 

Greetings, 

Thomas Kühne

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==============================

Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

Warburger Str. 100

D-33098 Paderborn

Germany

tdku...@mail.upb.de

+49/(0)5251/60-5726