Self-consistent<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>calculations for semiconductors and insulators

Shishkin, Maxim; Kresse, Georg

doi:10.1103/physrevb.75.235102

Cited by 908 publications

(803 citation statements)

References 55 publications

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“…The calculations were performed within the projected augmented wave formalism [41] as implemented in the Vienna ab-initio simulation package (vasp) [42,43]. The Green's functions (G) were first calculated by using the Kohn-Sham eigenvalues and eigenstates and then iterated four times, which proved to be sufficient to achieve numerical convergence [44]. The screened Coulomb interaction (W 0 ) is calculated on the basis of the frequencydependent dielectric function, W 0 = ǫ −1 0 v, which, in turn, is computed at the RPA level [40] as ǫ 0 = 1 − vχ 0 , where v is the bare Coulomb interaction and χ 0 is the independent particle polarizability.…”

Section: B Calculation Detailsmentioning

confidence: 99%

Toward a realistic description of multilayer black phosphorus: FromGWapproximation to large-scale tight-binding simulations

Руденко¹,

Yuan²,

Katsnelson³

2015

Phys. Rev. B

209

147

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We provide a tight-binding model parametrization for black phosphorus (BP) with an arbitrary number of layers. The model is derived from partially self-consistent GW0 approach, where the screened Coulomb interaction W0 is calculated within the random phase approximation on the basis of density functional theory. We thoroughly validate the model by performing a series of benchmark calculations, and determine the limits of its applicability. The application of the model to the calculations of electronic and optical properties of multilayer BP demonstrates good quantitative agreement with ab initio results in a wide energy range. We also show that the proposed model can be easily extended for the case of external fields, yielding the results consistent with those obtained from first principles. The model is expected to be suitable for a variety of realistic problems related to the electronic properties of multilayer BP including different kinds of disorder, external fields, and many-body effects.

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Section: B Calculation Detailsmentioning

confidence: 99%

Toward a realistic description of multilayer black phosphorus: FromGWapproximation to large-scale tight-binding simulations

Руденко¹,

Yuan²,

Katsnelson³

2015

Phys. Rev. B

209

147

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“…BSE calculations are performed on top of Green's-function-based GW ionisation potential and electron affinity calculations [63,70,71], which are started from the eigenvalues and wavefunctions from a ground state DFT calculation. While self-consistent GW calculations are possible [72][73][74][75][76], most BSE calculations are performed on top of non self-consistent G 0 W 0 or partially self-consistent GW 0 calculations and hence will show some dependence on the XC functional used in the underlying DFT calculation. GW calculation also requires testing for convergence in terms of the number of empty states to include, and the method and quality of frequency integration.…”

Section: Optical Gapmentioning

confidence: 99%

Modelling materials for solar fuel synthesis by artificial photosynthesis; predicting the optical, electronic and redox properties of photocatalysts

Guiglion

Berardo

Butchosa

et al. 2016

J. Phys.: Condens. Matter

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In this mini-review, we discuss what insight computational modelling can provide into the working of photocatalysts for solar fuel synthesis and how calculations can be used to screen for new promising materials for photocatalytic water splitting and carbon dioxide reduction. We will extensively discuss the different relevant (material) properties and the computational approaches (DFT, TD-DFT, GW/BSE) available to model them. We illustrate this with examples from the literature, focussing on polymeric and nanoparticle photocatalysts. We finish with a perspective on the outstanding conceptual and computational challenges.

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“…However, Kohn-Sham DFT (KS-DFT) approximations predict poorly quasiparticle excitation energies both in confined and in extended systems, [2][3][4] even for the frontier occupied orbital energy, for which KS-DFT is expected to be exact. [5][6][7] This has led to the development of two main first-principles alternative frameworks for quasiparticle excitations: many-body perturbation theory, mainly within the so-called GW approximation 8 on top of DFT, [9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25] and generalized-KS DFT. [26][27][28][29][30] Recently, range-separated hybrid (RSH) functionals 31-37 combined with an optimally-tuned range parameter 38,39 were shown to very successfully predict quasiparticle band gaps, band edge energies and excitation energies for a range of interesting small molecular systems, well matching both experimental results and GW predictions.…”

Section: Introductionmentioning

confidence: 99%

Stochastic Optimally Tuned Range-Separated Hybrid Density Functional Theory

et al. 2015

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We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of introducing a controllable statistical error. Our method is based on stochastic representations of the Coulomb convolution integral and of the generalized Kohn-Sham density matrix. The computational cost of the approach is similar to that of usual Kohn-Sham density functional theory, yet it provides much more accurate description of the quasiparticle energies for the frontier orbitals. This is illustrated for a series of silicon nanocrystals up to sizes exceeding 3000 electrons. Comparison with the stochastic GW many-body perturbation technique indicates excellent agreement for the fundamental band gap energies, good agreement for the band-edge quasiparticle excitations, and very low statistical errors in the total energy for large systems. The present approach has a major advantage over one-shot GW by providing a selfconsistent Hamiltonian which is central for additional post-processing, for example in the stochastic Bethe-Salpeter approach.

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Self-consistentGWcalculations for semiconductors and insulators

Cited by 908 publications

References 55 publications

Toward a realistic description of multilayer black phosphorus: FromGWapproximation to large-scale tight-binding simulations

Toward a realistic description of multilayer black phosphorus: FromGWapproximation to large-scale tight-binding simulations

Modelling materials for solar fuel synthesis by artificial photosynthesis; predicting the optical, electronic and redox properties of photocatalysts

Stochastic Optimally Tuned Range-Separated Hybrid Density Functional Theory

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