Delocalisation error has been argued to be the greatest outstanding challenge in density-functional theory (DFT). One of the most promising routes to minimise this error is development of local hybrid functionals, in which the fraction of exact-exchange mixing is position dependent. However, existing local hybrids capable of good thermochemical accuracy are often highly empirical, and tend to have complicated functional forms that involve some combination of range separation, calibration functions, power-series expansions, or even neural networks. In this work, we explore the limits of what can be achieved with a minimally empirical local hybrid functional form that avoids such complexities. The ``LHnz''functional is proposed, which uses dispersionless exchange and a local mixing fraction dependent on the correlation length and effective exchange--correlation hole normalisations. With only three empirical parameters, LHnz is shown to outperform all existing global hybrid functionals for the GMTKN55 molecular-thermochemistry benchmark with no large outliers.
The application of density functional theory to heterogeneous catalysis is hindered by the shortcomings of conventional density functional approximations. We combine machine learning with explicitly non-local physically informed descriptors and introduce an exchange-correlation functional (CIDER26SS) framework regulari...
M. S. Abdallah, Zhuo-Tao Jin, Boris Kozinsky et al.· 1 citation· ⚡1
The rapid development of two-dimensional (2D) materials has reshaped modern nanoscience, offering properties that differ fundamentally from their bulk counterparts. As experimental discovery accelerates, the need for reliable computational techniques has become increasingly important. Within the framework of density fu...
Diffusion quantum Monte Carlo (DMC) and coupled cluster theory [CCSD(T)] are widely used benchmark methods for noncovalent interactions (NCIs). However, recent studies have reported notable discrepancies for several hydrogen-bonded and dispersion-dominated systems, raising questions about the accuracy of the approximat...
Kousuke Nakano, B. X. Shi, D. Alfé et al.· Journal of Chemical Physics· 1 citation
Orbital-free density functional theory seeks to compute the energy of an electronic system directly from its electron density, avoiding one-electron wave functions and thereby offering a route to scalable electronic structure calculations. Machine-learned orbital-free density functionals have recently achieved promisin...
Simon Wagner, Marc K. Ickler, Manuel V. Klockow et al.· 2 citations
Molecular properties govern how molecules interact with one another or external fields. Accurate molecular properties are essential for constructing intermolecular interaction models, and to achieve high accuracy we need to go beyond leading-order (dipolar) terms. This work presents CCSD(T) references for 73 small non-...
This review aims to provide a comprehensive perspective on the ongoing transition from conventional DFT-based simulations toward scalable, statistically rigorous, and predictive atomistic modeling frameworks for HEAs and related compositionally complex materials.
Yuji Ikeda, Xiang Xu, Pranav Kumar et al.· Journal of Materials Science· 1 citation
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