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brucefan1983 / GPUMD

Graphics Processing Units Molecular Dynamics
https://gpumd.org/dev
GNU General Public License v3.0
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Thermal conductivity from BTE #23

Open brucefan1983 opened 5 years ago

brucefan1983 commented 5 years ago

Calculating the lattice thermal conductivity based on the Boltzmann transport equation (BTE) and lattice dynamics (harmonic and anharmonic).

brucefan1983 commented 1 year ago

There is already a fast GPU-based BTE code called GPU_PBTE: https://gitlab.com/xiaokun.gu/GPU_PBTE

I think there is no need for GPUMD to achieve similar goals any more.

shdchen commented 1 year ago

Perhaps, it would still be helpful to have another independent GPU implementation of the BTE code. Different implementation may have different efficiency. And it would be nice to couple the BTE code with NEP. NEP-BTE should be able to achieve the accuracy of DFT-BTE, with much less computational cost.

shdchen commented 1 year ago

Look forward to NEP-BTE. :-)

brucefan1983 commented 1 year ago

OK, but this will have very low priority!

shdchen commented 1 year ago

OK. Understood. Thanks.