scholarly journals Performance comparison of r2SCAN and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow

2022 ◽  
Vol 6 (1) ◽  
Author(s):  
Ryan Kingsbury ◽  
Ayush S. Gupta ◽  
Christopher J. Bartel ◽  
Jason M. Munro ◽  
Shyam Dwaraknath ◽  
...  
2021 ◽  
Author(s):  
Ryan Kingsbury ◽  
Ayush Gupta ◽  
Christopher Bartel ◽  
Jason Munro ◽  
Shyam Dwaraknath ◽  
...  

Computational materials discovery efforts utilize hundreds or thousands of density functional theory (DFT) calculations to predict material properties. Historically, such efforts have performed calculations at the generalized gradient approximation (GGA) level of theory due to its efficient compromise between accuracy and computational reliability. However, high-throughput calculations at the higher metaGGA level of theory are becoming feasible. The Strongly Constrainted and Appropriately Normed (SCAN) metaGGA functional offers superior accuracy to GGA across much of chemical space, making it appealing as a general-purpose metaGGA functional, but it suffers from numerical instabilities that impede it's use in high-throughput workflows. The recently-developed r2SCAN metaGGA functional promises accuracy similar to SCAN in addition to more robust numerical performance. However, its performance compared to SCAN has yet to be evaluated over a large group of solid materials. In this work, we compared r2SCAN and SCAN predictions for key properties of approximately 6,000 solid materials using a newly-developed high-throughput computational workflow. We find that r2SCAN predicts formation energies more accurately than SCAN and PBEsol for both strongly- and weakly-bound materials and that r2SCAN predicts systematically larger lattice constants than SCAN. We also find that r2SCAN requires modestly fewer computational resources than SCAN and offers significantly more reliable convergence. Thus, our large-scale benchmark confirms that r2SCAN has delivered on its promises of numerical efficiency and accuracy, making it a preferred choice for high-throughput metaGGA calculations.


2021 ◽  
Author(s):  
Ryan Kingsbury ◽  
Ayush Gupta ◽  
Christopher Bartel ◽  
Jason Munro ◽  
Shyam Dwaraknath ◽  
...  

Computational materials discovery efforts utilize hundreds or thousands of density functional theory (DFT) calculations to predict material properties. Historically, such efforts have performed calculations at the generalized gradient approximation (GGA) level of theory due to its efficient compromise between accuracy and computational reliability. However, high-throughput calculations at the higher metaGGA level of theory are becoming feasible. The Strongly Constrainted and Appropriately Normed (SCAN) metaGGA functional offers superior accuracy to GGA across much of chemical space, making it appealing as a general-purpose metaGGA functional, but it suffers from numerical instabilities that impede it's use in high-throughput workflows. The recently-developed r2SCAN metaGGA functional promises accuracy similar to SCAN in addition to more robust numerical performance. However, its performance compared to SCAN has yet to be evaluated over a large group of solid materials. In this work, we compared r2SCAN and SCAN predictions for key properties of approximately 6,000 solid materials using a newly-developed high-throughput computational workflow. We find that r2SCAN predicts formation energies more accurately than SCAN and PBEsol for both strongly- and weakly-bound materials and that r2SCAN predicts systematically larger lattice constants than SCAN. We also find that r2SCAN requires modestly fewer computational resources than SCAN and offers much more reliable convergence. Thus, our large-scale benchmark confirms that r2SCAN has delivered on its promises of numerical efficiency and accuracy, making it an ideal choice for high-throughput metaGGA calculations.


2021 ◽  
Vol 8 (1) ◽  
Author(s):  
Yiming Chen ◽  
Chi Chen ◽  
Chen Zheng ◽  
Shyam Dwaraknath ◽  
Matthew K. Horton ◽  
...  

AbstractThe L-edge X-ray Absorption Near Edge Structure (XANES) is widely used in the characterization of transition metal compounds. Here, we report the development of a database of computed L-edge XANES using the multiple scattering theory-based FEFF9 code. The initial release of the database contains more than 140,000 L-edge spectra for more than 22,000 structures generated using a high-throughput computational workflow. The data is disseminated through the Materials Project and addresses a critical need for L-edge XANES spectra among the research community.


2018 ◽  
Author(s):  
isabelle Heath-Apostolopoulos ◽  
Liam Wilbraham ◽  
Martijn Zwijnenburg

We discuss a low-cost computational workflow for the high-throughput screening of polymeric photocatalysts and demonstrate its utility by applying it to a number of challenging problems that would be difficult to tackle otherwise. Specifically we show how having access to a low-cost method allows one to screen a vast chemical space, as well as to probe the effects of conformational degrees of freedom and sequence isomerism. Finally, we discuss both the opportunities of computational screening in the search for polymer photocatalysts, as well as the biggest challenges.


2012 ◽  
Vol 30 (5) ◽  
pp. 434-439 ◽  
Author(s):  
Nicholas J Loman ◽  
Raju V Misra ◽  
Timothy J Dallman ◽  
Chrystala Constantinidou ◽  
Saheer E Gharbia ◽  
...  

2021 ◽  
Vol 5 (8) ◽  
Author(s):  
Michael J. Mehl ◽  
Mateo Ronquillo ◽  
David Hicks ◽  
Marco Esters ◽  
Corey Oses ◽  
...  

2014 ◽  
Vol 2014 ◽  
pp. 1-9 ◽  
Author(s):  
Yuchen Qiu ◽  
Jie Song ◽  
Xianglan Lu ◽  
Yuhua Li ◽  
Bin Zheng ◽  
...  

Background. The purpose of this study is to identify a set of features for optimizing the performance of metaphase chromosome detection under high throughput scanning microscopy. In the development of computer-aided detection (CAD) scheme, feature selection is critically important, as it directly determines the accuracy of the scheme. Although many features have been examined previously, selecting optimal features is often application oriented.Methods. In this experiment, 200 bone marrow cells were first acquired by a high throughput scanning microscope. Then 9 different features were applied individually to group captured images into the clinically analyzable and unanalyzable classes. The performance of these different methods was assessed by a receiving operating characteristic (ROC) method.Results. The results show that using the number of labeled regions on each acquired image is suitable for the first on-line CAD scheme. For the second off-line CAD scheme, it would be suggested to combine four feature extraction methods including the number of labeled regions, average regions area, average region pixel value, and the standard deviation of either region distance or circularity.Conclusion. This study demonstrates an effective method of feature selection and comparison to facilitate the optimization of the CAD schemes for high throughput scanning microscope in the future.


2021 ◽  
Vol 5 (Supplement_1) ◽  
pp. A760-A760
Author(s):  
Hui Zhou ◽  
Ashley Ribera ◽  
Amonae Dabbs-Brown ◽  
Uliana Danilenko ◽  
Hubert W Vesper

Abstract Free testosterone (FT) has been used as a biomarker in clinical patient care and public health research to assess and manage patients with androgenic abnormalities. The latest Endocrine Society clinical practice guideline for testosterone therapy in men with hypogonadism recommends measuring FT for those with borderline and low total testosterone concentrations, or those who have conditions that change SHBG concentrations, such as some metabolic or hormonal diseases, certain medication use, or SHBG genetic polymorphisms. Measuring FT is technically challenging and shows high variability. The CDC clinical standardization program is developing a high throughput method using the gold-standard equilibrium dialysis (ED) procedure with isotope dilution ultra-high-performance liquid chromatography tandem mass spectrometry (ID-UHPLC-MS/MS). A serum sample was dialyzed against a protein-free HEPES buffer (pH 7.4) at 37 °C until equilibrium. After isolating endogenous FT from protein-bound testosterone by ED, isotope-labeled internal standard (13C3-testosterone) was added to the dialysate for quantification. Certified pure primary reference material (National Measurement Institute M914) was used to prepare calibrators, enabling traceable quantitation and ensuring measurement trueness. FT was further isolated from the dialysate matrix using supported liquid extraction and a chromatographic separation from interfering compounds and quantitation by tandem MS. The dialysis step requires maintaining the endogenous free hormone equilibrium so that results in dialysate reflect FT concentrations in the blood without influence from dilution, temperature, or pH. The dialyzer system has a 1:1 sample-to-buffer volume and has been used in reference measurement procedures for free hormone measurements, serving as the standard for method performance comparison. Four commercially available devices designed for high throughput in a multiple well-plate format, requiring respective sample-to-buffer ratios, were evaluated for their recovery, speed, ease of automation by a liquid handling system, repeatability, and robustness. Preliminary results showed that a device with 1:1 sample-to-buffer volume had the most comparable results to those obtained from the standard dialyzer, with the mean bias less than 15%. The device with the highest sample-to-buffer ratio showed bias as high as 50%. These data suggest that controlling sample-to-buffer ratio is a critical step in ED FT method.


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