Codes

 

 

wrrp.x

wrrp.x performs six-dimensional (6D) inverse Fourier transforms on inverse dielectric matrices generated using BerkeleyGW.

The code can be accessed at: https://github.com/quek-group/wrrp

It will be appreciated if users of this code could cite the following reference:

Keian Noori, Nicholas Lin Quan Cheng, Fengyuan Xuan, and Su Ying Quek, “Dielectric screening by 2D substrates”, 2D Mater. 6, 035036 (2019)

 

XAF-GW

The XAF-GW method enables GW calculations of large interface systems which can be separated into individual components without the formation of dangling bonds. However, the XAF-GW method can apply to layered systems with hybridization between the components.

The code can be accessed at: https://github.com/quek-group/XAF-GW

It will be appreciated if users of this code could cite the following reference:

Fengyuan Xuan, Yifeng Chen, and Su Ying Quek, “Quasiparticle Levels at Large Interface Systems from Many-Body Perturbation Theory: The XAF-GW Method”, J. Chem. Theory Comput. 15, 3824 (2019)