Simple way to apply nonlocal van der Waals functionals within all-electron methods

Tran, Fabien; Stelzl, Julia; Koller, Dávid; Ruh, Thomas; Blaha, Peter

doi:10.1103/physrevb.96.054103

Cited by 19 publications

(13 citation statements)

References 82 publications

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“…As a cross-validation, additional calculations were performed using the SCAN metaGGA functional 95 with the published fit for the additional dispersion corrections 96 using a recent non-local approach. 97 The differences are exceedingly small, as would be expected from prior experimental and theoretical work for MgO and NiO surfaces. 73,75 The chemistry of the valence neutral surfaces of these oxides is well established (see references in the previous section), so there was no need to establish the basics.…”

Section: Methodsmentioning

confidence: 79%

Competitive Chloride Chemisorption Disrupts Hydrogen Bonding Networks: DFT, Crystallography, Thermodynamics, and Morphological Consequences

Marks¹

2017

Corrosion

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The consequence for aqueous corrosion of chloride ions in an aqueous environment on the surface structure and thermodynamics of hydroxylated magnesia (001) and alpha-alumina (001) and (100) is analyzed using density functional methods. It is shown that there is competitive chemisorption between hydroxide and chloride, with the chloride disrupting the hydrogen bonding network on the surface. There is a significant crystallographic dependence, as well as dependencies upon the environment in terms of the pH and chloride molarity. An analysis of the results in terms of existing, competing models in the literature for the effect of chloride indicates that rather than the existing models being competitors, most are correct but incomplete. Rather than the different models being viewed as competitors, or each being rate determining for some specific set of conditions, the majority are simultaneously correct. Conventional oxide surface science extrapolation of the results yields qualitative conclusions for the effects of, for instance, alloy dopants which are consistent with existing experimental data. The analysis also indicates the existence of a number of new phenomena in corrosion, for instance local galvanic couples due to the work-function change with chloride chemisorption, as well as thermodynamic dewetting of the oxide film.

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Section: Methodsmentioning

confidence: 79%

Competitive Chloride Chemisorption Disrupts Hydrogen Bonding Networks: DFT, Crystallography, Thermodynamics, and Morphological Consequences

Marks¹

2017

Corrosion

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“…It also comes with an open-source library, termed LIB-VDWXC, for massively-parallel computations of this scheme [18]. While based on (parallel) fast-Fourier transforms, the scheme (and the library) can easily be adapted to all-electron calculations on radial grids [231]. Generally, the E nl c evaluation has excellent scaling [18] and it is never a speed hindrance compared to, for example, a GGA in a plane-wave code, for a given choice of the wavefunction energy cut off.…”

Section: Vdw-df Versions and Variantsmentioning

confidence: 99%

“…A recent study provides a comparison of performance for extended system for many of nonlocal-correlation functionals [230], based on all-electron evaluations [231]. That study includes the full vdW-DF family of versions and variants as well as SCAN + rVV10 [69] and rVV10 [66,67].…”

Section: Test Setmentioning

confidence: 99%

Friends or strangers? Attempts at reactivating buyer–supplier relationships

Poblete

Bengtson

2020

JBIM

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Purpose The purpose of this paper is to explore an important management aspect of business relationship dynamics, namely, the reactivation process of previously ended buyer–supplier relationships. Design/methodology/approach A processual case study approach focusing on a single in-depth case has been used. The case is based on longitudinal data from a number of sources concerning one reactivation failure. Findings Grounded in previous research and based on this study’s case findings, the authors have designed a model of analysis for relationship reactivation processes. Using the model on this study’s particular case, the authors show how the structural properties of network embeddedness and resource ties worked in favor of the process, whereas the social bonds and the lack of them led to mistrust that disturbed the negotiation and, hence, worked against the reactivation process. Originality/value This study makes a contribution to the field of relationship dynamics by exploring relationship reactivation processes. The designed model shows how reactivation can be understood as an interplay between structural properties and (re)building activities and contributes new knowledge on factors that affect this process.

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“…14 While based on (parallel) fast-Fourier transforms, the scheme (and the library) can easily be adapted to all-electron calculations on radial grids. 75 A full, first-principle nonlocal-DFT characterization of truly large organic and even biological systems is today possible. The libvdwxc evaluation of E nl c is demonstrated to easily scale to at least 10000 atoms (half of which gold), on a standard high-performance computer cluster.…”

Section: Introductionmentioning

confidence: 99%

Screening nature of the van der Waals density functional method: A review and analysis of the many-body physics foundation

Hyldgaard,

Jiao,

Shukla

2019

Preprint

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We review the screening nature and many-body physics foundation of the van der Waals density functional (vdW-DF) method [ROPP 78, 066501 (2015)], a systematic approach to construct truly nonlocal exchange-correlation energy density functionals. To that end we define and focus on a class of consistent vdW-DF versions that adhere to the Lindhard screening logic of the full method formulation. The consistent-exchange vdW-DF-cx version [PRB 89, 035412 (2014)] and its spin extension [PRL 115, 136402 (2015)] represent the first examples of this class; In general, consistent vdW-DFs reflect a concerted expansion of a formal recast of the adiabatic-connection formula [PRB 90, 075148 (2014)], an exponential summation of contributions to the local-field response, and the Dyson equation. We argue that the screening emphasis is essential because the exchange-correlation energy reflects an effective electrodynamics set by a long-range interaction. Two consequences are that 1) there are, in principle, no wiggle room in how one balances exchange and correlation, for example, in vdW-DF-cx, and that 2) consistent vdW-DFs has a formal structure that allows it to incorporate vertex-correction effects, at least in the case of levels that experience recoil-less interactions (for example, near the Fermi surface). We explore the extent to which the strictly nonempirical vdW-DF-cx formulation can serve as a systematic extension of the constraint-based semilocal functionals. For validation, we provide new vdW-DF-cx results for metal surface energies and work functions that we compare to experiment, noting that vdW-DF-cx performs at least at the same level as the popular constraint-based semilocal functions. This is true even though vdW-DF-cx exclusively relies on input from quantum Monte Carlo and formal many-body physics theory to set both exchange and correlation. Finally, we use the screening insight to separate the vdW-DF nonlocal-correlation term into pure-vdW-interaction and local-field-susceptibility effects and present tools to compute and map the binding signatures of these mechanisms in isolation.

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Simple way to apply nonlocal van der Waals functionals within all-electron methods

Cited by 19 publications

References 82 publications

Competitive Chloride Chemisorption Disrupts Hydrogen Bonding Networks: DFT, Crystallography, Thermodynamics, and Morphological Consequences

Competitive Chloride Chemisorption Disrupts Hydrogen Bonding Networks: DFT, Crystallography, Thermodynamics, and Morphological Consequences

Friends or strangers? Attempts at reactivating buyer–supplier relationships

Screening nature of the van der Waals density functional method: A review and analysis of the many-body physics foundation

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