Description of Delocalized Electrons in Negative Ions Leading to Peculiar Ionic Material Properties such as Antiferromagnetism Using the SIWB Method in a Density Functional Theory

This issue provides an overview of the state-of-the-art of DFT, ranging from mathematical and software developments, via topics in chemical bonding theory, to all kinds of molecular and material properties. Through this issue, we also celebrate the enormous contributions that Evert Jan Baerends has made to this field.

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Common workflows for computing material properties using different quantum engines

npj Computational Materials ◽

10.1038/s41524-021-00594-6 ◽

2021 ◽

Vol 7 (1) ◽

Author(s):

Sebastiaan P. Huber ◽

Emanuele Bosoni ◽

Marnik Bercx ◽

Jens Bröder ◽

Augustin Degomme ◽

...

Keyword(s):

Density Functional Theory ◽

Open Source ◽

Material Properties ◽

Density Functional ◽

Steady Increase ◽

Functional Theory ◽

Design Rules ◽

Simulation Parameters ◽

Workflow Logic

AbstractThe prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods is both a boon and a burden. While providing great opportunities for cross-verification, these packages adopt different methods, algorithms, and paradigms, making it challenging to choose, master, and efficiently use them. We demonstrate how developing common interfaces for workflows that automatically compute material properties greatly simplifies interoperability and cross-verification. We introduce design rules for reusable, code-agnostic, workflow interfaces to compute well-defined material properties, which we implement for eleven quantum engines and use to compute various material properties. Each implementation encodes carefully selected simulation parameters and workflow logic, making the implementer’s expertise of the quantum engine directly available to non-experts. All workflows are made available as open-source and full reproducibility of the workflows is guaranteed through the use of the AiiDA infrastructure.

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Application of the generalized-exchange local-spin-density-functional theory: Negative ions

Physical Review A ◽

10.1103/physreva.38.1120 ◽

1988 ◽

Vol 38 (3) ◽

pp. 1120-1125 ◽

Cited By ~ 12

Author(s):

Yufei Guo ◽

S. Manoli ◽

M. A. Whitehead

Keyword(s):

Density Functional Theory ◽

Spin Density ◽

Density Functional ◽

Negative Ions ◽

Functional Theory ◽

Local Spin ◽

Generalized Exchange

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DFT modelling of explicit solid–solid interfaces in batteries: methods and challenges

Physical Chemistry Chemical Physics ◽

10.1039/c9cp06485k ◽

2020 ◽

Vol 22 (19) ◽

pp. 10412-10425 ◽

Cited By ~ 5

Author(s):

Kevin Leung

Keyword(s):

Density Functional Theory ◽

Energy Density ◽

Lithium Batteries ◽

Material Properties ◽

Density Functional ◽

High Energy ◽

High Energy Density ◽

Functional Theory ◽

Storage Devices ◽

Dft Modelling

Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades.

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