All-electron self-consistent<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>in the Matsubara-time domain: Implementation and benchmarks of semiconductors and insulators

Chu, Iek‐Heng; Trinastic, J.; Wang, Yunpeng; Eguiluz, A. G.; Kozhevnikov, Anton; Schulthess, T. C.; Cheng, Hai‐Ping

doi:10.1103/physrevb.93.125210

Cited by 26 publications

(26 citation statements)

References 68 publications

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“…When the non-self-consistent G 0 W 0 calculations are performed, the band gaps for GaAs and CdS are 1.29 and 2.10 eV, respectively. These values are in relatively good agreement with other theoretical results [7,27,56], including the all-electron results [7,56]. For ZnO, the values of G 0 W 0 band gap are very scattered, ranging from 2.11 to 4.23 eV [27,44,56,57], due to different approximations, truncations and initial input eigen energies and wave functions.…”

Section: Resultssupporting

confidence: 88%

“…These values are in relatively good agreement with other theoretical results [7,27,56], including the all-electron results [7,56]. For ZnO, the values of G 0 W 0 band gap are very scattered, ranging from 2.11 to 4.23 eV [27,44,56,57], due to different approximations, truncations and initial input eigen energies and wave functions. In one recent work [43], Shih and Louie found that the conventional G 0 W 0 method can yield a band gap that is very close to the experimental value for wurtzite ZnO, if one uses LDA+U as initial inputs, high cutoff energies and enough conduction bands (about 3000 empty states).…”

Section: Resultssupporting

confidence: 88%

“…Some later studies [58,59] also discussed the issue of plasmon pole approximation used in the work of Shih and Louie [43]. For zinc-blend ZnO as listed in Table VI, Hai-Ping et al reported a 2.31 eV G 0 W 0 band gap based on all-electron implementation [56] using LDA eigen energies and wave functions as input. Our computed G 0 W 0 band gap is 0.2 eV higher than their result.…”

Section: Resultsmentioning

confidence: 99%

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Fully converged plane-wave-based self-consistentGWcalculations of periodic solids

Cao

et al. 2017

Phys. Rev. B

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The GW approximation is a well-known method to obtain the quasiparticle and spectral properties of systems ranging from molecules to solids. In practice, GW calculations are often employed with many different approximations and truncations. In this work, we describe the implementation of a fully self-consistent GW approach based on the solution of the Dyson equation using plane wave basis set. Algorithmic, numerical and technical details of the self-consistent GW approach are presented. The fully self-consistent GW calculations are performed for GaAs, ZnO and CdS including semicores in the pseudopotentials. No further approximations and truncations apart from the truncation on the plane wave basis set are made in our implementation of the GW calculation. After adopting a special potential technique, a ~ 100 Ryd energy cutoff can be used without the loss of accuracy. We found that the self-consistent GW (sc-GW) significantly overestimates the bulk band gaps, and this overestimation is likely due to the underestimation of the macroscopic dielectric constants. On the other hand, the sc-GW predicts accurately the d-state positions, mostly likely because the d-state screening does not sensitively depend on the macroscopic dielectric constant. Our work indicates the needs to include the high-order vertex term in order for the many-body perturbation theory to accurately predict the semiconductor band gaps. It also sheds some lights on why, in some cases, the G 0 W 0 bulk calculation is more accurate than the fully self-consistent GW calculation, because the initial density functional theory has a better dielectric constant compared to experiments.

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Section: Resultssupporting

confidence: 88%

Section: Resultssupporting

confidence: 88%

Section: Resultsmentioning

confidence: 99%

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Fully converged plane-wave-based self-consistentGWcalculations of periodic solids

Cao

et al. 2017

Phys. Rev. B

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“…There are numerous computational developments in this area (see for example [9,10,11] and references therein). For our present study we found particularly useful publication by Rieger et al on the space-time method [12] and work by Ku and Eguiluz on the application of Matsubara time in GW calculations [13].…”

Section: Introductionmentioning

confidence: 99%

Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals

Kutepov

Oudovenko

Kotliar

2017

Computer Physics Communications

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We present a code implementing the linearized self-consistent quasiparticle GW method (sc-QPGW) in the LAPW basis. Our approach is based on the linearization of the self-energy around zero frequency which differs it from the existing implementations of the scQPGW method. The linearization allows us to use Matsubaras frequencies instead of real ones. As a result it gives us an advantage in terms of efficiency, allowing us easily switch to the imaginary time representation the same way as in the space time method. The all electron LAPW basis set eliminates the need for pseudopotentials. We discuss the advantages of our approach, such as its N 3 scaling with the system size, as well as its shortcomings.We apply our approach to study electronic properties of selected semiconductors, insulators, and simple metals and show that our code produces results very close to the previously published scQPGW data. Our implementation is a good platform for further many body diagrammatic resummations such as GW+DMFT.

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“…The GW calculations were performed with the self-consistent GW approach in the Matsubara implementation with the diagonal approximation. 39,40 The GW bandgap corrections were determined within an accuracy of 0.1 eV after converging the number of bands (40).…”

Section: Methodsmentioning

confidence: 99%

Metallization and positive pressure dependency of bandgap in solid neon

Tang

et al. 2019

The Journal of Chemical Physics

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The metallization of neon remains a controversial problem as there is no consensus in theoretical simulations and no experimental verification. In this work, the insulator-to-metal transition in fcc solid neon at high pressure was revisited with a coupling of the all-electron full-potential linear augmented-plane wave (FP-LAPW) method and the GW correction to avoid the potential unreliability of pseudopotential under high pressure and correct the inaccurate energy gaps caused by local density or generalized gradient approximation of the exchange-correlation. This FP-LAPW + GW calculation predicts that the bandgap closes at a density of 88.3 g/cm3 and a pressure of 208.4 TPa. Moreover, the reported positive pressure dependency of energy gap (increases with increasing density) for solid neon in 1.5–10.0 g/cm3 was confirmed with our FP-LAPW calculations, and the underlying mechanism was first revealed based upon analysis of the charge density distribution and the electron localization function. The results of this research will provide a valuable reference for future high pressure experiments and shed new insight into the planetary interiors.

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All-electron self-consistentGWin the Matsubara-time domain: Implementation and benchmarks of semiconductors and insulators

Cited by 26 publications

References 68 publications

Fully converged plane-wave-based self-consistentGWcalculations of periodic solids

Fully converged plane-wave-based self-consistentGWcalculations of periodic solids

Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals

Metallization and positive pressure dependency of bandgap in solid neon

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