Browsing by Author "Shapeev, Alexander V."

Now showing items 1-2 of 2

    • Constrained Density Functional Theory: A Potential-Based Self-Consistency Approach 

      Gonze, Xavier; Seddon, Benjamin; Elliott, James A.; Tantardini, Christian; Shapeev, Alexander V. (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-09-13)
      Chemical reactions, charge transfer reactions, and magnetic materials are notoriously difficult to describe within Kohn−Sham density functional theory, which is strictly a groundstate technique. However, over the last few decades, an approximate method known as constrained density functional theory (cDFT) has been developed to model low-lying excitations linked to charge transfer or spin ...

    • Constrained DFT-based magnetic machine-learning potentials for magnetic alloys: a case study of Fe–Al 

      Tantardini, Christian; Kotykhov, Alexey S.; Gubaev, Konstantin; Hodapp, Max; Shapeev, Alexander V.; Novikov, van S. (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, ...