[QE-developers] Interfacing MBD library to QEspresso

[Szabolcs GOGER]

Dear Developers,


We are currently working on writing a module for Many-Body Dispersion correction (MBD) for Quantum Espresso here in Luxembourg in Alexandre Tkatchenko's group. We are doing this in collaboration with Cornell University, in particular, Hsin-Yu Ko from the group of Robert DiStasio is closely invested in the project. With his technical assistance we are getting to a state when our personal implementation might be ready for becoming public.


The main idea behind the implementation is to use a portable library (called libMBD) which can be readily called from a Fortran code. The library has already been linked to other DFT codes so using it ensures reproducibility and transferability. Currently our code can be used in the SCF energy calculations, while using the MBD forces for structure optimization is still an ongoing project. Since most of the development is done in the portable library itself, this new feature would only need a minimal amount of modification in the main code. We are also working on preparing a well-rounded test suite.


We would be grateful if someone, who has experience in building projects using an external library, could assist us in finding an efficient way of preparing our code to be compatible with the main release.

Kind Regards,
Szabolcs Goger
Szabolcs Goger
Ph.D. student
Department of Physics and Materials Science

UNIVERSITÉ DU LUXEMBOURG

CAMPUS LIMPERTSBERG
162a, avenue de la Faïencerie
L-1511 Luxembourg
T +352 46 66 44 6694
szabolcs.goger at uni.lu /www.uni.lu<http://www.uni.lu/> / www.tcpunilu.com<http://www.tcpunilu.com/>

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