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Register a new userAn O(N^3) implementation of Hedins GW approximation
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Organic electronics is a rapidly developing technology. Typically, the molecules involved in organic electronics are made up of hundreds of atoms, prohibiting a theoretical description by wavefunction-based ab-initio methods. Density-functional and Greens function type of methods scale less steeply with the number of atoms. Therefore, they provide a suitable framework for the theory of such large systems. In this contribution, we describe an implementation, for molecules, of Hedins GW approximation. The latter is the lowest order solution of a set of coupled integral equations for electronic Greens and vertex functions that was found by Lars Hedin half a century ago. Our implementation of Hedins GW approximation has two distinctive features: i) it uses sets of localized functions to describe the spatial dependence of correlation functions, and ii) it uses spectral functions to treat their frequency dependence. Using these features, we were able to achieve a favorable computational complexity of this approximation. In our implementation, the number of operations grows as N^3 with the number of atoms N.
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A new implementation of the GW approximation (GWA) based on the all-electron Projector-Augmented-Wave method (PAW) is presented, where the screened Coulomb interaction is computed within the Random Phase Approximation (RPA) instead of the plasmon-pole model. Two different ways of computing the self-energy are reported. The method is used successfully to determine the quasiparticle energies of six semiconducting or insulating materials: Si, SiC, AlAs, InAs, NaH and KH. To illustrate the novelty of the method the real and imaginary part of the frequency-dependent self-energy together with the spectral function of silicon are computed. Finally, the GWA results are compared with other calculations, highlighting that all-electron GWA results can differ markedly from those based on pseudopotential approaches.
We have implemented the so called GW approximation (GWA) based on an all-electron full-potential Projector Augmented Wave (PAW) method. For the screening of the Coulomb interaction W we tested three different plasmon-pole dielectric function models, and showed that the accuracy of the quasiparticle energies is not sensitive to the the details of these models. We have then applied this new method to compute the quasiparticle band structure of some small, medium and large-band-gap semiconductors: Si, GaAs, AlAs, InP, SiMg$_2$, C and (insulator) LiCl. A special attention was devoted to the convergence of the self-energy with respect to both the {bf k}-points in the Brillouin zone and to the number of reciprocal space $bf G$-vectors. The most important result is that although the all-electron GWA improves considerably the quasiparticle band structure of semiconductors, it does not always provide the correct energy band gaps as originally claimed by GWA pseudopotential type of calculations. We argue that the decoupling between the valence and core electrons is a problem, and is some what hidden in a pseudopotential type of approach.
We present quasiparticle (QP) energies from fully self-consistent $GW$ (sc$GW$) calculations for a set of prototypical semiconductors and insulators within the framework of the projector-augmented wave methodology. To obtain converged results, both finite basis-set corrections and $k$-point corrections are included, and a simple procedure is suggested to deal with the singularity of the Coulomb kernel in the long-wavelength limit, the so called head correction. It is shown that the inclusion of the head corrections in the sc$GW$ calculations is critical to obtain accurate QP energies with a reasonable $k$-point set. We first validate our implementation by presenting detailed results for the selected case of diamond, and then we discuss the converged QP energies, in particular the band gaps, for a set of gapped compounds and compare them to single-shot $G_0W_0$, QP self-consistent $GW$, and previously available sc$GW$ results as well as experimental results.
In the Survivable Network Design problem (SNDP), we are given an undirected graph $G(V,E)$ with costs on edges, along with a connectivity requirement $r(u,v)$ for each pair $u,v$ of vertices. The goal is to find a minimum-cost subset $E^*$ of edges, that satisfies the given set of pairwise connectivity requirements. In the edge-connectivity version we need to ensure that there are $r(u,v)$ edge-disjoint paths for every pair $u, v$ of vertices, while in the vertex-connectivity version the paths are required to be vertex-disjoint. The edge-connectivity version of SNDP is known to have a 2-approximation. However, no non-trivial approximation algorithm has been known so far for the vertex version of SNDP, except for special cases of the problem. We present an extremely simple algorithm to achieve an $O(k^3 log n)$-approximation for this problem, where $k$ denotes the maximum connectivity requirement, and $n$ denotes the number of vertices. We also give a simple proof of the recently discovered $O(k^2 log n)$-approximation result for the single-source version of vertex-connectivity SNDP. We note that in both cases, our analysis in fact yields slightly better guarantees in that the $log n$ term in the approximation guarantee can be replaced with a $log tau$ term where $tau$ denotes the number of distinct vertices that participate in one or more pairs with a positive connectivity requirement.
The $GW$ approximation is based on the neglect of vertex corrections, which appear in the exact self-energy and the exact polarizability. Here, we investigate the importance of vertex corrections in the polarizability only. We calculate the polarizability with equation-of-motion coupled-cluster theory with single and double excitations (EOM-CCSD), which rigorously includes a large class of diagrammatically-defined vertex corrections beyond the random phase approximation (RPA). As is well-known, the frequency-dependent polarizability predicted by EOM-CCSD is quite different and generally more accurate than that predicted by the RPA. We evaluate the effect of these vertex corrections on a test set of 20 atoms and molecules. When using a Hartree-Fock reference, ionization potentials predicted by the $GW$ approximation with the RPA polarizability are typically overestimated with a mean absolute error of 0.3 eV. However, those predicted with a vertex-corrected polarizability are typically underestimated with an increased mean absolute error of 0.5 eV. This result suggests that vertex corrections in the self-energy cannot be neglected, at least for molecules. We also assess the behavior of eigenvalue self-consistency in vertex-corrected $GW$ calculations, finding a further worsening of the predicted ionization potentials.
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