# SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters

Source: [SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters](<https://www.sota2.com/research/paper/68fa32e71e209131ce88bc4e>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-24T19:45:27.322Z

Authors: Kerwin Hui, Jeng-Da Chai

Published: 2015-10-01T19:59:48.000Z

## Abstract

By incorporating the nonempirical SCAN semilocal density functional \[Sun, Ruzsinszky, and Perdew, Phys. Rev. Lett. 115, 036402 (2015)\] in the underlying expression of four existing hybrid and double-hybrid models, we propose one hybrid (SCAN0) and three double-hybrid (SCAN0-DH, SCAN-QIDH, and SCAN0-2) density functionals, which are free from any fitted parameters. The SCAN-based double-hybrid functionals consistently outperform their parent SCAN semilocal functional for self-interaction problems and noncovalent interactions. In particular, SCAN0-2, which includes about 79% of Hartree-Fock exchange and 50% of second-order Moller-Plesset correlation, is shown to be reliably accurate for a very diverse range of applications, such as thermochemistry, kinetics, noncovalent interactions, and self-interaction problems.

## Recorded benchmark results

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## Original sources and implementation

[Original paper](<https://arxiv.org/abs/1510.00381>)

[PDF](<https://arxiv.org/pdf/1510.00381.pdf>)