Codes

 

 

g-factor

The g-factor code computes valley g-factors within density functional theory and the GW approximation.

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

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

Fengyuan Xuan and Su Ying Quek, “Valley Zeeman effect and Landau levels in two-dimensional transition metal dichalcogenides”, Phy. Rev. Research. 2, 033256 (2020)

 

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)