TY  - JOUR
AU  - Trushin, Egor
AU  - Betzinger, Markus
AU  - Blügel, Stefan
AU  - Görling, Andreas
TI  - Band gaps, ionization potentials, and electron affinities of periodic electron systems via the adiabatic-connection fluctuation-dissipation theorem
JO  - Physical review / B
VL  - 94
IS  - 7
SN  - 2469-9950
CY  - Woodbury, NY
PB  - Inst.
M1  - FZJ-2016-04536
SP  - 075123
PY  - 2016
AB  - An approach to calculate fundamental band gaps, ionization energies, and electron affinities of periodic electron systems is explored. Starting from total energies obtained with the help of the adiabatic-connection fluctuation-dissipation (ACFD) theorem, these physical observables are calculated according to their basic definition by differences of the total energies of the N-, (N−1)-, and (N+1)-electron system. The response functions entering the ACFD theorem are approximated here by the direct random phase approximation (dRPA). For a set of prototypical semiconductors and insulators it is shown that even with this quite drastic approximation the resulting band gaps are very close to experiment and of a similar quality to those from the computationally more involved GW approximation. By going beyond the dRPA in the future the accuracy of the calculated band gaps may be significantly improved further.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000381308700004
DO  - DOI:10.1103/PhysRevB.94.075123
UR  - https://juser.fz-juelich.de/record/817957
ER  -