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Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for Δ-machine learning.
J Chem Phys
January 2025
Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Charlottenburg, Germany.
We introduce the alchemical harmonic approximation (AHA) of the absolute electronic energy for charge-neutral iso-electronic diatomics at fixed interatomic distance d0. To account for variations in distance, we combine AHA with this ansatz for the electronic binding potential, E(d)=(Eu-Es)Ec-EsEu-Esd/d0+Es, where Eu, Ec, Es correspond to the energies of the united atom, calibration at d0, and the sum of infinitely separated atoms, respectively. Our model covers the two-dimensional electronic potential energy surface spanned by distances of 0.
View Article and Find Full Text PDFExploring the parameter space of an endohedral atom in a cylindrical cavity.
J Chem Phys
October 2023
Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, United Kingdom.
Endohedral fullerenes, or endofullerenes, are chemical systems of fullerene cages encapsulating single atoms or small molecules. These species provide an interesting challenge of Potential Energy Surface determination as examples of non-covalently bonded, bound systems. While the majority of studies focus on C60 as the encapsulating cage, introducing some anisotropy by using a different fullerene, e.
View Article and Find Full Text PDFA Spectroscopic Validation of the Improved Lennard-Jones Model.
Molecules
June 2021
Instituto de Física, Universidade de Brasília, Brasília, DF 70910-900, Brazil.
The Lennard-Jones (LJ) and Improved Lennard-Jones (ILJ) potential models have been deeply tested on the most accurate CCSD(T)/CBS electronic energies calculated for some weakly bound prototype systems. These results are important to plan the correct application of such models to systems at increasing complexity. CCSD(T)/CBS ground state electronic energies were determined for 21 diatomic systems composed by the combination of the noble gas atoms.
View Article and Find Full Text PDFSystematic cluster growth: a structure search method for transition metal clusters.
Phys Chem Chem Phys
February 2021
Grupo de Química Inorgánica y Materiales Moleculares, Facultad de Ingeniería, Universidad Autónoma de Chile, El Llano Subercaseaux, 2810, Santiago, Chile.
The systematic cluster growth (SCG) method is a biased structure search strategy based on a seeding process for investigating the structural evolution and growth pattern of transition metal clusters. In SCG, a set of initial structures with size n are constructed based on the equilibrium structures of the preceding n- 1 cluster isomers by adding a single atom at all inequivalent binding sites. This strategy requires a relatively low number of evaluations for global minima localization on the potential energy surface, allowing its application in first-principles calculations.
View Article and Find Full Text PDFExotic Photonic Molecules via Lennard-Jones-like Potentials.
Phys Rev Lett
August 2020
Joint Quantum Institute, NIST/University of Maryland, College Park, Maryland 20742, USA.
Ultracold systems offer an unprecedented level of control of interactions between atoms. An important challenge is to achieve a similar level of control of the interactions between photons. Towards this goal, we propose a realization of a novel Lennard-Jones-like potential between photons coupled to the Rydberg states via electromagnetically induced transparency (EIT).
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