Extension of the D3 and D4 London dispersion corrections to the full actinides series

Wittmann, Lukas; Gordiy, Igor; Friede, Marvin; Helmich-Paris, Benjamin; Grimme, Stefan; Hansen, Andreas; Bursch, Markus

doi:10.1039/d4cp01514b

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d4cp01514b

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Extension of the D3 and D4 London dispersion corrections to the full actinides series

Lukas Wittmann,

Igor Gordiy,

Marvin Friede

et al.

Abstract: Efficient dispersion corrections are an indispensable component of modern density functional theory, semi-empirical quantum mechanical, and even force-field methods. In this work, we extend the well established D3 and D4...

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Cited by 4 publications

References 187 publications

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Fast and Robust Modeling of Lanthanide and Actinide Complexes, Biomolecules, and Molecular Crystals with the Extended GFN-FF Model

Rose,

Bursch,

Mewes

et al. 2024

Inorg. Chem.

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Lanthanides (Ln) and actinides (An) have recently become important tools in biomedical and materials science. However, the development of computational methods able to describe such elements in various environments has not kept up with the pace of the field. Addressing this challenge, this work introduces and showcases an extension of the GFN-FF to An alongside a reparameterization for Ln. This development fills a gap for fast computational methods that are out-of-the-box applicable to large f-element-containing systems with thousands of atoms. We discuss the reparameterization of the charge model and the covalent topology setup and showcase the model through various applications: Molecular dynamics simulations, optimization of Ln-containing biomolecules, and optimizations of several periodic structures. With the presented improvements, GFN-FF is a powerful method that routinely delivers robust and accurate geometries for large Ln/An systems with thousands of atoms.

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Fast and Robust Modeling of Lanthanide and Actinide Complexes, Biomolecules, and Molecular Crystals with the Extended GFN-FF Model

Rose,

Bursch,

Mewes

et al. 2024

Inorg. Chem.

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show abstract

Advanced Charge Extended Hückel (CEH) Model and a Consistent Adaptive Minimal Basis Set for the Elements Z = 1–103

Müller,

Froitzheim,

Hansen

et al. 2024

J. Phys. Chem. A

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The Charge Extended Huckel (CEH) model, initially introduced for adaptive atomic orbital (AO) basis set construction (J. Chem. Phys. 2023, 159, 164108), has been significantly revised to enhance accuracy and robustness, particularly in challenging electronic situations. This revision includes an extension toward f-elements, covering actinoids with their f-electrons in the valence space. We present a novel noniterative approximation for the electrostatic contribution to the effective Fock matrix, which substantially improves performance in polar or charged systems. Additionally, the training data set for elements Z = 1−103 has been expanded to encompass even more chemically diverse reference molecules as well as dipole moments and shell populations in addition to atomic charges. It includes a greater variety of "mindless" molecules (MLMs) as well as more complex electronic structures through open-shell and highly charged species. The revised method achieves mean absolute errors for atomic charges q of approximately 0.02 e − for randomly selected (mostly organic) molecules and 0.09 e − for MLMs, outperforming both classical charge models and established tight-binding methods. Furthermore, the revised CEH model has been validated through density functional theory calculations with the updated adaptive q-vSZP AO basis set on common thermochemical databases. Consistent with the extension of the CEH model, q-vSZP has also been variationally optimized and tested for elements Z = 58−71 and 87−103. The original versions of both CEH and q-vSZP are now considered deprecated.

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Simple DFT-D3: Library first implementation of the D3 dispersion correction

Ehlert

2024

JOSS

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The simulation of chemical reactions or processes provides a fundamental approach to understanding chemistry. The application of Kohn-Sham density functional theory (KSDFT) (Kohn & Sham, 1965) has become an indispensable tool for computational modeling. However, semilocal KS-DFT often fails to accurately describe long-range correlation effects, such as dispersion interactions, in many exchange-correlation functionals (Stefan Grimme et al., 2016). Additive dispersion corrections, like the D3 (S. Grimme et al., 2010) or D4 (Caldeweyher et al., 2019 methods, effectively account for these effects.

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Extension of the D3 and D4 London dispersion corrections to the full actinides series

Abstract: Efficient dispersion corrections are an indispensable component of modern density functional theory, semi-empirical quantum mechanical, and even force-field methods. In this work, we extend the well established D3 and D4...

Cited by 4 publications

References 187 publications

Fast and Robust Modeling of Lanthanide and Actinide Complexes, Biomolecules, and Molecular Crystals with the Extended GFN-FF Model

Fast and Robust Modeling of Lanthanide and Actinide Complexes, Biomolecules, and Molecular Crystals with the Extended GFN-FF Model

Advanced Charge Extended Hückel (CEH) Model and a Consistent Adaptive Minimal Basis Set for the Elements Z = 1–103

Simple DFT-D3: Library first implementation of the D3 dispersion correction

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