Dataset Information

A Fully Linear Response G₀W₀ Method That Scales Linearly up to Tens of Thousands of Cores.

ABSTRACT: We present a G₀W₀ approach that is based on the evaluation of the linear response of the actions of the G₀ and W₀ operators. In this way we avoid sums over empty one-particle orbitals and do not have to explicitly develop the screened Coulomb interaction W₀ on a dedicated basis. For a given orbital, the self-energy is found by summing terms relative to a set of points in the real-space simulation cell. This permits us to easily control the ratio of the accuracy to the computational cost. A trivial parallelization strategy allows strong linear scaling up to tens of thousands of computing cores.

SUBMITTER: Umari P

PROVIDER: S-EPMC9169063 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

A Fully Linear Response G0W0 Method That Scales Linearly up to Tens of Thousands of Cores.

Umari Paolo P

The journal of physical chemistry. A 20220518 21

We present a G0W0 approach that is based on the evaluation of the linear response of the actions of the G0 and W0 operators. In this way we avoid sums over empty one-particle orbitals and do not have to explicitly develop the screened Coulomb interaction W0 on a dedicated basis. For a given orbital, the self-energy is found by summing terms relative to a set of points in the real-space simulation cell. This permits us to ...[more]

PMID: 35584057

Similar Datasets

Project description:While mechanical abrasion by water and sediment is a primary and critical step in weathering process, the upsurge of discarded face masks will undoubtedly become a potential source of micro-/nanofibers owing to the spread of novel coronavirus (COVID-19) pneumonia. However, effects of mechanical abrasion on discarded face masks have neither been seriously addressed nor understood. Therefore, we conducted a simulated experiment to explore abundance, size distribution and morphology of microfibers released from common, surgical and face filtering piece (FFP) masks after mechanical abrasion. Technologies such as Fourier transform infrared spectrometry, fluorescence microscopy, scanning electron microscopy, and confocal laser scanning microscopy were used. Results showed that the abundance of released microfibers followed order of surgical > common > FFP in both water and sediment environments, and the maximum abundance reached 272 ± 12.49 items per square centimeter of mask (items·cm-2) after sediment abrasion. Taking surgical mask for further investigation, the length of released fiber was observed to vary from 47.78 μm to 3.93 mm, and 72.41-89.58% of the total number of released microfibers fell in the range of 0.1-1 mm. However, microfibers with a very small length (1-100 μm) can occupy 0.09-13.59% of the total number of released fibers in sediment environment. The roughness of fiber surface after sediment abrasion was successively increased. Furthermore, the morphology analysis showed significant changes with countless cracks and many prominent protrusions on fiber surface after sediment abrasion. The cracks and protrusions may further accelerate mask decomposition, thereby potentially resulting in the adsorption of other contaminants and the release of self-containing chemicals. This study provides a valuable database of microfibers released from discarded face masks at the primary but critical stage, and further contributes knowledge on environmental impact of discarded personal protective equipment due to COVID-19.

Dataset Information

A Fully Linear Response G₀W₀ Method That Scales Linearly up to Tens of Thousands of Cores.

Publications

A Fully Linear Response <i>G</i><sub>0</sub><i>W</i><sub>0</sub> Method That Scales Linearly up to Tens of Thousands of Cores.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets