Balanced and broadly-normed meta-generalized gradient approximation
Abstract
Conventional semi-local density functional approximations for the exchange-correlation energy systematically underestimate fundamental band gaps. Advanced meta-generalized gradient approximations (meta-GGAs) can partially overcome this limitation through their orbital dependence via the kinetic energy density. In principle, the flexible meta-GGA form should allow for balanced performance across diverse properties. However, atomization energies, reaction barrier heights, and lattice constants, as well as band gaps, exhibit different sensitivities to the large parameter space of meta-GGA functionals. In this work, we explore the space of appropriate norms that guide the r2SCAN-type functional construction through the interpolation function connecting two fundamental paradigms: the one-electron limit and the uniform electron gas limit. We introduce local modifications to a strongly-smoothed interpolation function and investigate their impact on functional performance. To further probe the limits of the meta-GGA framework, we include spin-unpolarized bonded systems among the set of norms. The resulting bonded-norm bn-r2SCAN meta-GGA achieves balance: band-gap predictions approaching the accuracy of the ultra-nonlocal LAK meta-GGA and lattice constants of nearly r2SCAN accuracy.
Related
- Broadly Accessible and Highly Active Hydrophosphination Catalysis with Simple Calcium Compounds in DMSO Solution
- A Broadly Deployable Method for Repeated Hyperpolarized ¹³ C Metabolic Imaging in Living Animals
- Modular One‐Pot Access to π‐Expanded Tetrakis(Phenothiazinyl)‐Silanes With Broadly Tunable Redox and Emission Properties
- A Chiral Virus-Like Nanoplatform That Broadly Mediates Antibiotic Delivery to the Brain for Bacterial Meningitis Therapy.
- Cooperative Thiol-Amine System Enables Rapid Epoxy Curing with Balanced Thermomechanical Performance
BibTeX
@misc{wang2026balanced,
title = {{Balanced and broadly-normed meta-generalized gradient approximation}},
author = {Yanyong Wang and Chandra Shahi and John P. Perdew and Adrienn Ruzsinszky},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.09034},
eprint = {2609.09034},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.09034},
}
RIS
TY - UNPB
TI - Balanced and broadly-normed meta-generalized gradient approximation
AU - Yanyong Wang
AU - Chandra Shahi
AU - John P. Perdew
AU - Adrienn Ruzsinszky
PY - 2026
DA - 2026/09/08
PB - arXiv
DO - 10.48550/arxiv.2609.09034
UR - https://arxiv.org/abs/2609.09034
AB - Conventional semi-local density functional approximations for the exchange-correlation energy systematically underestimate fundamental band gaps. Advanced meta-generalized gradient approximations (meta-GGAs) can partially overcome this limitation through their orbital dependence via the kinetic energy density. In principle, the flexible meta-GGA form should allow for balanced performance across diverse properties. However, atomization energies, reaction barrier heights, and lattice constants, as well as band gaps, exhibit different sensitivities to the large parameter space of meta-GGA functionals. In this work, we explore the space of appropriate norms that guide the r^2SCAN-type functional construction through the interpolation function connecting two fundamental paradigms: the one-electron limit and the uniform electron gas limit. We introduce local modifications to a strongly-smoothed interpolation function and investigate their impact on functional performance. To further probe the limits of the meta-GGA framework, we include spin-unpolarized bonded systems among the set of norms. The resulting bonded-norm bn-r^2SCAN meta-GGA achieves balance: band-gap predictions approaching the accuracy of the ultra-nonlocal LAK meta-GGA and lattice constants of nearly r^2SCAN accuracy.
ER -