<p>We benchmark many-body perturbation theory against density functional theory (DFT) for the band gaps of solids. We systematically compare four <i>G</i><i>W</i> variants—<i>G</i><sub>0</sub><i>W</i><sub>0</sub> using the Godby-Needs plasmon-pole approximation (<i>G</i><sub>0</sub><i>W</i><sub>0</sub>-PPA), full-frequency quasiparticle <i>G</i><sub>0</sub><i>W</i><sub>0</sub> (QP<i>G</i><sub>0</sub><i>W</i><sub>0</sub>), full-frequency quasiparticle self-consistent <i>G</i><i>W</i> (QS<i>G</i><i>W</i>), and QS<i>G</i><i>W</i> augmented with vertex corrections in <i>W</i> (QS<InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(G\hat{W}\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mi>G</mi> <mover accent="true"> <mrow> <mi>W</mi> </mrow> <mrow> <mo>̂</mo> </mrow> </mover> </mrow> </math></EquationSource> </InlineEquation>)—against the currently best-performing and popular density functionals mBJ and HSE06. Our results show that <i>G</i><sub>0</sub><i>W</i><sub>0</sub>-PPA calculations offer only a marginal accuracy gain over the best DFT methods, however, at a higher cost. Replacing the PPA with a full-frequency integration of the dielectric screening improves the predictions dramatically, almost matching the accuracy of the QS<InlineEquation ID="IEq2"> <EquationSource Format="TEX">\(G\hat{W}\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mi>G</mi> <mover accent="true"> <mrow> <mi>W</mi> </mrow> <mrow> <mo>̂</mo> </mrow> </mover> </mrow> </math></EquationSource> </InlineEquation>. The QS<i>G</i><i>W</i> removes starting-point bias, but systematically overestimates experimental gaps by about 15%. Adding vertex corrections to the screened Coulomb interaction, i.e., performing a QS<InlineEquation ID="IEq3"> <EquationSource Format="TEX">\(G\hat{W}\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mi>G</mi> <mover accent="true"> <mrow> <mi>W</mi> </mrow> <mrow> <mo>̂</mo> </mrow> </mover> </mrow> </math></EquationSource> </InlineEquation> calculation, eliminates the overestimation, producing band gaps that are so accurate that they even reliably flag questionable experimental measurements.</p>

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Many-body perturbation theory vs. density functional theory: a systematic benchmark for band gaps of solids

  • Max Großmann,
  • Marc Thieme,
  • Malte Grunert,
  • Erich Runge

摘要

We benchmark many-body perturbation theory against density functional theory (DFT) for the band gaps of solids. We systematically compare four GW variants—G0W0 using the Godby-Needs plasmon-pole approximation (G0W0-PPA), full-frequency quasiparticle G0W0 (QPG0W0), full-frequency quasiparticle self-consistent GW (QSGW), and QSGW augmented with vertex corrections in W (QS \(G\hat{W}\) G W ̂ )—against the currently best-performing and popular density functionals mBJ and HSE06. Our results show that G0W0-PPA calculations offer only a marginal accuracy gain over the best DFT methods, however, at a higher cost. Replacing the PPA with a full-frequency integration of the dielectric screening improves the predictions dramatically, almost matching the accuracy of the QS \(G\hat{W}\) G W ̂ . The QSGW removes starting-point bias, but systematically overestimates experimental gaps by about 15%. Adding vertex corrections to the screened Coulomb interaction, i.e., performing a QS \(G\hat{W}\) G W ̂ calculation, eliminates the overestimation, producing band gaps that are so accurate that they even reliably flag questionable experimental measurements.