arXiv subjects

Raz L. Benson

Publications and source records attributed to Raz L. Benson.

2 recordsLinked to original sources

arXiv2026

Equivariant Many-body Message Passing Interatomic Potentials for Magnetic Materials

Magnetism governs key properties of materials used in energy, data storage, and spintronic technologies, yet its complex coupling to lattice and electronic degrees of freedom challenges conventional first-principles approaches. We introduce an equivariant message-passing graph neural network that embeds atomic magnetic moments as explicit degrees of freedom, enabling the learning of magnetic interactions beyond collinear approximations. The model learns physically consistent and transferable representations of magnetic behaviour and can incorporate spin-orbit coupling, achieving near density-functional-theory accuracy with strong data efficiency across diverse magnetic systems by fine-tuning from a pre-trained model. Applications to structural transformations, finite-temperature magnetic phenomena, and materials screening for strongly spin-orbit coupled materials demonstrate transferable magnetic behaviour, establishing a practical foundation for data-driven, high-throughput discovery of complex magnetic materials.

cond-mat.mtrl-sci↗

arXiv2018

Modelling Electron Transfers Using Quasidiabatic Hartree-Fock States

Electron transfer processes are ubiquitous in chemistry and of great importance in many systems of biological and commercial interest. The ab-initio description of these processes remains a challenge in theoretical chemistry, partly due to the high scaling of many post-Hartree--Fock computational methods. This poses a problem for systems of interest that are not easily investigated experimentally. We show that readily available Hartree--Fock solutions can be used as a quasidiabatic basis to understand electron transfer reactions in a Marcus framework. Non-orthogonal configuration interaction calculations can be used to quantify interactions between the resulting electronic states, and to investigate the adiabatic electron transfer process. When applied to a titanium-alizarin complex used as a model of a Grätzel-type solar cell, this approach yields a correct description of the electron transfer and provides information about the electronic states involved in the process.

physics.chem-ph↗