WEST simulations

The computational details (e.g. number of electrons / cell) corresponding to each simulation carried out with WEST are reported below on a per-publication basis.


Implementation and Validation of Fully-Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals and Solids
P. Scherpelz, M. Govoni, I. Hamada, and G. Galli
J. Chem. Theory Comput. 12, 3523 (2016).



Bulk semiconductors: AlSb, CdS, CdTe, GaAs, GaP, HgS, InP, Si, ZnS, ZnSe, ZnTe
Number of electrons / cell : up to 1152
Calculation done with and without spin-orbit coupling
Kinetic energy cutoff : 60 Ry
DFT Starting point: PBE

CH3NH3PbI3 Perovskite
Number of electrons / cell : 320
Calculation done with and without spin-orbit coupling
Kinetic energy cutoff : 60 Ry
DFT Starting point: PBE, LDA

Nanocrystals: Pb4S4, Pb14Se13
Number of electrons / cell : up to 274
Calculation done with and without spin-orbit coupling
Kinetic energy cutoff : up to 60 Ry
DFT Starting point: PBE

GW-SOC81
Calculation done with and without spin-orbit coupling
Kinetic energy cutoff : up to 80 Ry
DFT Starting point: PBE, PBE0




Photoelectron spectra of aqueous solutions from first principles
A. P. Gaiduk, M. Govoni, R. Seidel, J. Skone, B. Winter, and G. Galli
J. Am. Chem. Soc. Commun. 138, 6912 (2016).



Aqueous solution: (NaCl)aq
Number of electrons / cell : 432
Number of computed snapshots : 512
Kinetic energy cutoff : 85 Ry
DFT Starting point: PBE, PBE0, RSH, sc-hybrid




Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies
H. Seo, M. Govoni, and G. Galli
Sci. Rep. 6, 20803 (2016).



Defect: N vacancy in AlN
Number of electrons / cell : 1920
Calculation done with collinear spin
Kinetic energy cutoff : 75 Ry
DFT Starting point: PBE




Large Scale GW calculations
M. Govoni and G. Galli
J. Chem. Theory Comput. 11, 2680-2696 (2015).


Solid/liquid interfaces: H−Si/H2O, COOH−Si/H2O
Number of electrons / cell : up to 1560
Kinetic energy cutoff : 85 Ry
DFT Starting point: PBE

Liquid water
Number of electrons / cell : up to 512
Kinetic energy cutoff : 85 Ry
DFT Starting point: PBE

Amorphous Si3N4
Number of electrons / cell : up to 256
Kinetic energy cutoff : 60 Ry
DFT Starting point: PBE

Bulk semiconductors and insulators: Si, SiC, AlAs, AlP
Number of electrons / cell : 256
Kinetic energy cutoff : 60 Ry
DFT Starting point: PBE, LDA

Nanocrystals: Si35H36, Si87H76, Si147H100, Si293H172
Number of electrons / cell : up to 1344
Kinetic energy cutoff : up to 25 Ry
DFT Starting point: PBE

Molecular systems: subset of G2/97
Kinetic energy cutoff : up to 85 Ry
DFT Starting point: PBE, PBE0, B3LYP, HSE, EXXc