基本情報
Last Update:2024/10/11
公式サイト
ライセンス
GPL v3
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| 文献 | M. Govoni et al., J. Chem. Theory Comput. 11, 2680 (2015); http://dx.doi.org/10.1021/ct500958p |
WEST
WEST is a package for calculating excited spectrum by using the one-shot GW method. Before calculating the excited spectrum, it is necessary to obtain the ground states from the DFT calculations (LDA/GGA/hybrid functional) by Quantum ESPRESSO. To reduce the numerical cost, WEST uses the algorithm that does not require the unoccupied bands. It is also possible to include the spin-orbit couplings and to perform the large-scale calculations at supercomputers. Installation and formats of input files are basically the same as those of Quantum ESPRESSO.