Warning: Undefined array key "mm" in /www/wwwroot/www.ai-bt.com/si.php on line 10 Deprecated: trim(): Passing null to parameter #1 ($string) of type string is deprecated in /www/wwwroot/www.ai-bt.com/si.php on line 10 Regularized SCAN functional.

Literature DB >> 31042928

Regularized SCAN functional.

Abstract

We propose modifications to the functional form of the Strongly Constrained and Appropriately Normed (SCAN) density functional to eliminate numerical instabilities. This is necessary to allow reliable, automatic generation of pseudopotentials (including projector augmented-wave potentials). The regularized SCAN is designed to match the original form very closely, and we show that its performance remains comparable.

Year: 2019 PMID： 31042928 DOI： 10.1063/1.5094646

Source DB: PubMed Journal: J Chem Phys ISSN： 0021-9606 Impact factor: 3.488

Keyword Cloud
Cited

8 in total

1. First-principles calculations of hybrid inorganic-organic interfaces: from state-of-the-art to best practice.

Authors: Oliver T Hofmann; Egbert Zojer; Lukas Hörmann; Andreas Jeindl; Reinhard J Maurer
Journal: Phys Chem Chem Phys Date: 2021-03-25 Impact factor: 3.676

2. Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals.

Authors: Abhilash Patra; Subrata Jana; Prasanjit Samal; Fabien Tran; Leila Kalantari; Jan Doumont; Peter Blaha
Journal: J Phys Chem C Nanomater Interfaces Date: 2021-05-13 Impact factor: 4.126

3. Benchmarking Magnetizabilities with Recent Density Functionals.

Authors: Susi Lehtola; Maria Dimitrova; Heike Fliegl; Dage Sundholm
Journal: J Chem Theory Comput Date: 2021-02-18 Impact factor: 6.006

4. Pure and Hybrid SCAN, rSCAN, and r²SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking?

Authors: Golokesh Santra; Jan M L Martin
Journal: Molecules Date: 2021-12-27 Impact factor: 4.411

Regularized SCAN functional.

1. First-principles calculations of hybrid inorganic-organic interfaces: from state-of-the-art to best practice.

2. Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals.

3. Benchmarking Magnetizabilities with Recent Density Functionals.

4. Pure and Hybrid SCAN, rSCAN, and r²SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking?

5. A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals.

6. Optimization of the r²SCAN-3c Composite Electronic-Structure Method for Use with Slater-Type Orbital Basis Sets.

7. Phase Transformations and Phase Segregation during Potassiation of Sn _x P _y Anodes.

8. Unraveling the Ordered Phase of the Quintessential Hybrid Perovskite MAPbI₃─Thermophysics to the Rescue.