24小时热门版块排行榜

返回列表

【有奖交流】积极回复本帖子，参与交流，就有机会分得作者漫天飘雪的 5 个金币，回帖就立即获得 1 个金币，每人有 1 次机会

漫天飘雪

版主 (知名作家)

[交流] New in 7.0 version of Quantum ESPRESSO

New in 7.0 version:
GPU support for PWscf and CP significantly extended
RMM-DIIS for CPU (S. Nisihara) and GPU (E. de Paoli, P. Delugas)
DFT-D3: MPI parallelization and GPU acceleration with OpenACC
projwfc.x can be used to compute the PDOS in a local basis (I. Timrov)
Charge self-consistent DFT+DMFT calculations with the TRIQS software package
via Wannier90 (S. Beck, CCQ Flatiron Institute)
EPW:
(1) Addition of spectral decomposition capability in the transport module
(2) Support for the frmsf file format of FermiSurfer
(3) The cumulant module updated
For the full list of new features, bug fixes, and changes leading to backward incompatibility issues,
please visit the Releases page of the EPW documentation site [https://docs.epw-code.org/doc/Releases.html].

https://github.com/QEF/q-e/releases/tag/qe-7.0

回复此楼