EVGW0

Eigenvalue self-consistent GW0. The quasiparticle energies replace the Kohn-Sham eigenvalues in the Green’s function and the cycle is repeated, while the screened Coulomb interaction \(W\) stays at its RPA@DFT value. Only the correlation self-energy and the quasiparticle equation are recomputed per cycle; \(W\), the exchange self-energy and the RI-RS grid quantities are computed once. This implementation requires RI-RS. Without this section a single-shot G0W0 calculation is performed. [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• EPS_ITER

• MAX_ITER

Keyword descriptions

SECTION_PARAMETERS

Type: logical
Default: F
Lone keyword: T
Usage: &EVGW0 .TRUE.

Description: Controls the activation of evGW0. An empty section, &EVGW0 … &END EVGW0, switches evGW0 on with default parameters. [Edit on GitHub]

EPS_ITER

Type: real
Default: 5.00000000E-005
Usage: EPS_ITER 0.00005

Description: Target accuracy of the eigenvalue self-consistency. The cycle stops once the quasiparticle HOMO, the quasiparticle LUMO and the HOMO-LUMO gap all change by less than this value between two successive cycles. Unit: Hartree. [Edit on GitHub]

MAX_ITER

Type: integer
Default: 20
Usage: MAX_ITER 20

Description: Maximum number of evGW0 cycles. [Edit on GitHub]