Electronic Properties of Interfaces and Defects from Many‐Body Perturbation Theory: Recent Developments and Applications

Giantomassi, Matteo; Stankovski, Martin; Shaltaf, R.; Grüning, Myrta; Bruneval, Fabien; Rinke, Patrick; Rignanese, Gian‐Marco

doi:10.1002/9783527638529.ch3

Cited by 10 publications

(18 citation statements)

References 97 publications

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“…At present, the BSE represents the most accurate approach for the ab initio study of neutral excitations in crystalline systems as it includes the attractive interaction between electrons and holes thus going beyond the random-phase approximation (RPA) employed in the GW approximation. In what follows, we mainly focus on the BSE implementation as the features of the GW part have been already discussed in the last ABINIT paper [8] and in the review article [79].…”

Section: Developments In Excited State Calculationsmentioning

confidence: 99%

“…New G 0 W 0 implementation A high performance G 0 W 0 implementation [164] has been developed within ABINIT. It is more efficient than the traditional implementation [8,79] thanks to the treatment of the two major bottlenecks: the summations over conduction states and the inversion of the dielectric matrix. The first bottleneck is circumvented by converting the summations into Sternheimer equations.…”

Section: Van Der Waals Interactionsmentioning

confidence: 99%

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Recent developments in the ABINIT software package

Gonze

Jollet

Araujo

et al. 2016

Computer Physics Communications

793

455

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ABINIT is a package whose main program allows one to find the total energy, charge density, electronic structure and many other properties of systems made of electrons and nuclei, (molecules and periodic solids) within Density Functional Theory (DFT), Many-Body Perturbation Theory (GW approximation and Bethe-Salpeter equation) and Dynmical Mean Field Theory (DMFT). ABINIT also allows to optimize the geometry according to the DFT forces and stresses, to perform molecular dynamics simulations using these forces, and to generate dynamical matrices, Born effective charges and dielectric tensors. The present paper aims to describe the new capabilities of ABINIT that have been developed since 2009. It covers both physical and technical developments inside the ABINIT code, as well as developments provided within the ABINIT package. The developments are described with relevant references, input variables, tests and tutorials.

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Section: Developments In Excited State Calculationsmentioning

confidence: 99%

Section: Van Der Waals Interactionsmentioning

confidence: 99%

Recent developments in the ABINIT software package

Gonze

Jollet

Araujo

et al. 2016

Computer Physics Communications

793

455

View full text Add to dashboard Cite

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“…On the real-frequency axis, Σ exhibits a complex structure with many poles, whereas it has a smooth form on the imaginary axis. 84,85 To avoid the complicated behavior for real frequencies, a common approach is to evaluate the self-energy in the imaginary frequency domain, where Σ is given by…”

Section: Analytic Continuation (Ac)mentioning

confidence: 99%

“…However, this leads to errors of several eV as discussed in Section 8.1. Circumventing the convergence problem by linearizing the QP equations 85 is not a good strategy either. For the HOMO levels, the linearized version yields very similar QP energies.…”

Section: Identification Of the Qp Energymentioning

confidence: 99%

Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis

Golze

Wilhelm

Setten

et al. 2018

J. Chem. Theory Comput.

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120

272

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The GW method is routinely used to predict charged valence excitations in molecules and solids. However, the numerical techniques employed in the most efficient GW algorithms break down when computing core excitations as measured by X-ray photoelectron spectroscopy (XPS). We present a full-frequency approach on the real axis using a localized basis to enable the treatment of core levels in GW. Our scheme is based on the contour deformation technique and allows for a precise and efficient calculation of the self-energy, which has a complicated pole structure for core states. The accuracy of our method is validated by comparing to a fully analytic GW algorithm. Furthermore, we report the obtained core-level binding energies and their deviations from experiment for a set of small molecules and large polycyclic hydrocarbons. The core-level excitations computed with our GW approach deviate by less than 0.5 eV from the experimental reference. For comparison, we also report core-level binding energies calculated by density functional theory (DFT)-based approaches such as the popular delta self-consistent field (ΔSCF) method. Our implementation is optimized for massively parallel execution, enabling the computation of systems up to 100 atoms.

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“…However, two sources of error in the associated point defect calculations limit the application of charged defect DFT efforts in a high-throughput framework. First, semi-local exchange-correlation approximations (e.g., generalized gradient approximation (GGA)) can severely underestimate the band gap so that usage of post DFT methods becomes pivotal (e.g., GW [22,23,24] and GGA+U methods [25,26], and hybrid functionals [27]). Second, applying periodic boundary conditions with finite sized defect supercells to model point defects makes a defect interact with its own images [9,28], thus, causing departure from the key assumption made in the dilute limit formation energy formalism [9,28].…”

Section: Introductionmentioning

confidence: 99%

PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators

Broberg

Medasani

Zimmermann

et al. 2018

Computer Physics Communications

172

143

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Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion and storage. The nature of the dominant defect types, how they vary with processing conditions, and their impact on materials properties are central aspects that determine the performance of a material in a certain application. This information is, however, difficult to access directly from experimental measurements. Consequently, computational methods, based on electronic density functional theory (DFT), have found widespread use in the calculation of point-defect properties. Here we have developed the Python Charged Defect Toolkit (PyCDT) to expedite the setup and post-processing of defect calculations with widely used DFT software. PyCDT has a user-friendly command-line interface and provides a direct interface with the Materials Project database. This allows for setting up many charged defect calculations for any material of interest, as well as post-processing and applying state-of-the-art electrostatic correction terms. Our paper serves as a documentation for PyCDT, and demonstrates its use in an application to the well-studied GaAs compound semiconductor. We anticipate that the PyCDT code will be useful as a framework for undertaking readily reproducible calculations of charged point-defect properties, and that it will provide a foundation for automated, high-throughput calculations.

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Electronic Properties of Interfaces and Defects from Many‐Body Perturbation Theory: Recent Developments and Applications

Cited by 10 publications

References 97 publications

Recent developments in the ABINIT software package

Recent developments in the ABINIT software package

Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis

PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators

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