Density functional approach to the band gaps of finite and periodic two-dimensional systems

Guandalini, Alberto; Ruini, Alice; Räsänen, E.; Rozzi, Carlo Andrea; Pittalis, Stefano

doi:10.1103/physrevb.104.085110

Cited by 2 publications

(1 citation statement)

References 94 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The energies of Kohn-Sham states obtained with the local spin density approximation (LSDA) [15] and generalized gradient approximations (GGAs) [16] are known to significantly underestimate the fundamental band gap of semiconductors and insulators. Newer methods such as hybrid functionals [17][18][19][20], the modified Becke-Johnson potential [21,22], and derivatives of the GLLB approach [23][24][25] outperform LSDA and GGA in predicting band gaps for a wide range of materials. In addition, the solutions of density functional calculations can be used as the starting points for higher-level calculations based on DMFT and MBPT.…”

Section: Introductionmentioning

confidence: 99%

Numerical methods for efficient GW calculations and the applications in low-dimensional systems

Gao¹,

Xia²,

Zhang³

et al. 2022

Electron. Struct.

View full text Add to dashboard Cite

The GW approximation of quasiparticle self-energy is a well-established method for quantitative description of single-particle excitations and has been successfully applied to a wide range of systems. However, the relatively huge computational cost and non-trivial convergence behavior hinder the applications of the GW approximation in large and complex material systems. Due to the recent interests in low-dimensional materials, such as two-dimensional nanosheets and nanoclusters, people have devoted a lot of effort to designing novel numerical methods for efficient and accurate prediction of quasiparticle excitations in low-dimensional materials. This topical review recaps the basic concepts of the GW approximation and then presents several conventional code implementations. We also go through some of the most recent advances in innovative GW approximation methods and reformulations, focusing on applications to two-dimensional and zero-dimensional systems.

show abstract