<i>Ab initio</i>converse NMR approach for pseudopotentials

Ceresoli, Davide; Marzari, Nicola; Lopez, M. Graham; Thonhauser, Timo

doi:10.1103/physrevb.81.184424

Cited by 37 publications

(78 citation statements)

References 39 publications

(68 reference statements)

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“…To understand our sources of error, we first performed computations with a number of different pseudopotentials at the DFT level, followed by further computations at the GW level. Details of these computations, and of the other pseudopotentials used, 88,122,123,133,158,159 are given in the SI. In Table 18 GaAs, and Zn compounds show variation between different pseudopotentials derived with the same valence partition.…”

Section: A1 Effect Of Iodine Semicore States On Vip Resultsmentioning

confidence: 99%

Implementation and Validation of Fully Relativistic GW Calculations: Spin–Orbit Coupling in Molecules, Nanocrystals, and Solids

Scherpelz

Govoni

Hamada

et al. 2016

J. Chem. Theory Comput.

189

173

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We present an implementation of G0W0 calculations including spin-orbit coupling (SOC) enabling investigations of large systems, with thousands of electrons, and we discuss results for molecules, solids, and nanocrystals. Using a newly developed set of molecules with heavy elements (called GW-SOC81), we find that, when based upon hybrid density functional calculations, fully relativistic (FR) and scalar-relativistic (SR) G0W0 calculations of vertical ionization potentials both yield excellent performance compared to experiment, with errors below 1.9%. We demonstrate that while SR calculations have higher random errors, FR calculations systematically underestimate the VIP by 0.1 to 0.2 eV. We further verify that SOC effects may be well approximated at the FR density functional level and then added to SR G0W0 results for a broad class of systems. We also address the use of different root-finding algorithms for the G0W0 quasiparticle equation and the significant influence of including d electrons in the valence partition of the pseudopotential for G0W0 calculations. Finally, we present statistical analyses of our data, highlighting the importance of separating definitive improvements from those that may occur by chance due to a limited number of samples. We suggest the statistical analyses used here will be useful in the assessment of the accuracy of a large variety of electronic structure methods.

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Section: A1 Effect Of Iodine Semicore States On Vip Resultsmentioning

confidence: 99%

Implementation and Validation of Fully Relativistic GW Calculations: Spin–Orbit Coupling in Molecules, Nanocrystals, and Solids

Scherpelz

Govoni

Hamada

et al. 2016

J. Chem. Theory Comput.

189

173

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“…As an alternative to linear response method, the theory of orbital magnetization via Berry curvature [147,148] can be used to calculate the NMR [149] and EPR parameters [150]. Specifically, it can be shown that the variation of the orbital magnetization M orb with respect to spin flip is directly related to the g-tensor: g µν = g e − 2 αS e µ · M orb (e ν ), where g e = 2.002319, α is the fine structure constant, S is the total spin, e are Cartesian unit vectors, provided that the spin-orbit interaction is explicitly considered in the Hamiltonian.…”

Section: Many-body Perturbation Theorymentioning

confidence: 99%

Advanced capabilities for materials modelling with Quantum ESPRESSO

Giannozzi

Andreussi

Brumme

et al. 2017

J. Phys.: Condens. Matter

5,472

3,747

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Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

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“…The specific pseudopotentials used were Si.pbe-tm-gipaw.UPF and O. pbe-tm-gipaw.UPF, which were downloaded from Davide Ceresoli's website. [23] DFT calculations using single-crystal XRD structures for the zeolites ITQ-4 [24] and Sigma-2 [6] were carried out to establish convergence as well as the relationship between calculated chemical shieldings and experimental chemical shifts (see Figure 3).…”

Section: Density Functional Theory Calculationsmentioning

confidence: 99%

NMR crystallography of zeolites: How far can we go without diffraction data?

Brouwer

Huizen

2018

Magnetic Reson in Chemistry

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Nuclear magnetic resonance (NMR) crystallography-an approach to structure determination that seeks to integrate solid-state NMR spectroscopy, diffraction, and computation methods-has emerged as an effective strategy to determine structures of difficult-to-characterize materials, including zeolites and related network materials. This paper explores how far it is possible to go in determining the structure of a zeolite framework from a minimal amount of input information derived only from solid-state NMR spectroscopy. It is shown that the framework structure of the fluoride-containing and tetramethylammonium-templated octadecasil clathrasil material can be solved from the 1D Si NMR spectrum and a single 2D Si NMR correlation spectrum alone, without the space group and unit cell parameters normally obtained from diffraction data. The resulting NMR-solved structure is in excellent agreement with the structures determined previously by diffraction methods. It is anticipated that NMR crystallography strategies like this will be useful for structure determination of other materials, which cannot be solved from diffraction methods alone.

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Ab initioconverse NMR approach for pseudopotentials

Cited by 37 publications

References 39 publications

Implementation and Validation of Fully Relativistic GW Calculations: Spin–Orbit Coupling in Molecules, Nanocrystals, and Solids

Implementation and Validation of Fully Relativistic GW Calculations: Spin–Orbit Coupling in Molecules, Nanocrystals, and Solids

Advanced capabilities for materials modelling with Quantum ESPRESSO

NMR crystallography of zeolites: How far can we go without diffraction data?

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