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Development of an Individual-Tree Basal Area Increment Model using a Linear Mixed-Effects Approach
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Improving robustness of fifth-rung functionals with linearized ladder correlation.

Ella R Ransford1, Kevin Carter-Fenk1

  • 1Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15218, USA. kay.carter-fenk@pitt.edu.

Physical Chemistry Chemical Physics : PCCP
|May 27, 2026
PubMed
Summary

A new double-hybrid functional, ωB97X-L-V, addresses strong electron correlation challenges in density functional theory (DFT). It offers a robust alternative to traditional methods, improving accuracy for transition-metal complexes.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Strong electron correlation poses a significant challenge for modern density functional theory (DFT).
  • Double-hybrid functionals, while advanced, are often sensitive to strong correlation, limiting their use for transition-metal complexes.
  • The second-order Møller-Plesset (MP2) correlation energy is a key component in double-hybrid functionals, contributing to their sensitivity.

Purpose of the Study:

  • To develop a novel, size-consistent double-hybrid functional that overcomes the limitations of MP2 for strong correlation.
  • To introduce a robust alternative to MP2 using Coulomb-attenuated linearized hole-hole ladder coupled-cluster correlation.
  • To evaluate the performance of the new functional for main-group chemistry, bond dissociation, and transition-metal complexes.

Main Methods:

  • Development of a new double-hybrid functional incorporating Coulomb-attenuated linearized hole-hole ladder coupled-cluster correlation.
  • Assessment of the functional's size consistency and its ability to handle bond dissociation.
  • Application to reaction energies and bond dissociation energies of transition-metal complexes.

Main Results:

  • The novel functional, ωB97X-L-V, demonstrates robust performance comparable to existing double-hybrid functionals for main-group chemistry.
  • The functional exhibits smooth dissociation of covalent bonds.
  • Accurate results were obtained for reaction energies and bond dissociation energies in transition-metal complexes.

Conclusions:

  • The developed ωB97X-L-V functional provides a reliable solution for strong electron correlation problems in DFT.
  • This work paves the way for improved double-hybrid functionals with enhanced many-body screening capabilities.
  • The new functional shows promise for accurate modeling of transition-metal chemistry.