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norskBlar i forfatter Artikler, rapporter og annet (kjemi) "Tantardini, Christian"
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Constrained DFT-based magnetic machine-learning potentials for magnetic alloys: a case study of Fe–Al
(Journal article; Tidsskriftartikkel; Peer reviewed, 2023-11-13)We propose a machine-learning interatomic potential for multi-component magnetic materials. In this potential we consider magnetic moments as degrees of freedom (features) along with atomic positions, atomic types, and lattice vectors. We create a training set with constrained DFT (cDFT) that allows us to calculate energies of confgurations with non-equilibrium (excited) magnetic moments and, ... -
Crystal Structure Evolution of Fluorine under High Pressure
(Journal article; Tidsskriftartikkel; Peer reviewed, 2022-07-01)Fluorinated compounds in the last decade were applied as photothermo-refractive glasses, high-stress lubricants, and pharmaceutical drugs due to their good mechanical properties and biocompatibility. Although fluorinated materials are largely employed, the possibility of predicting new structures was limited by the impossibility to use density functional theory (DFT) to describe interatomic ... -
Full Breit Hamiltonian in the Multiwavelets Framework
(Journal article; Tidsskriftartikkel; Peer reviewed, 2024-01-01)New techniques in core–electron spectroscopy are necessary to resolve the structures of oxides of f-elements and other strongly correlated materials that are present only as powders and not as single crystals. Thus, accurate quantum chemical methods must be developed to calculate core spectroscopic properties in such materials. In this contribution, we present an important development in this ... -
Scalar Relativistic Effects with Multiwavelets: Implementation and Benchmark
(Journal article; Tidsskriftartikkel; Peer reviewed, 2024-01-05)The importance of relativistic effects in quantum chemistry is widely recognized, not only for heavier elements but throughout the periodic table. At the same time, relativistic effects are strongest in the nuclear region, where the description of electrons through a linear combination of atomic orbitals becomes more challenging. Furthermore, the choice of basis sets for heavier elements is ...
