Transition metal dichalcogenides (TMDCs) constitute a versatile family of layered materials whose electronic properties can be tuned across a remarkable range by doping, intercalation, and strain. WSe2 is a prototypical spin–valley semiconductor in which strong spin–orbit coupling lifts the spin degeneracy at the K and K' valleys, producing spin-polarized electronic states locked in momentum space. Substitutional doping of WSe2 with vanadium provides simultaneously hole doping and the introduction of local magnetic moments, opening a rich phase diagram. Recent transport measurements on VxW1-xSe2 single crystals have revealed that, while samples with low vanadium content (∼10%) behave as conventional metals with Fermi-liquid-like transport, a narrow doping window around x=0.25 exhibits a strange metal phase characterized by linear-in-temperature and linear-in-field resistivity over an unusually wide temperature range (0.1–150 K) [1]. The microscopic origin of this non-Fermi-liquid behaviour remains an open question, and a leading hypothesis is that the strong spin–orbit coupling inherited from the host WSe2 matrix combines with correlation effects introduced by vanadium to produce a reconstruction of the spin texture at the Fermi surface. We have recently performed angle- and spin-resolved photoemission spectroscopy (ARPES and SARPES) measurements on VxW1-xSe2 single crystals at the BLOCH beamline of MAX IV, which reveal V-induced bands close to the Fermi level and a strong spin polarization signal with components along all three spatial directions. A consistent interpretation of these experimental observations requires a quantitative theoretical description of the band structure and momentum-resolved spin texture of V-doped WSe2 at the relevant doping levels. With this proposal, we aim at performing systematic density functional theory (DFT) calculations of the electronic structure of VxW1-xSe2 for x ranging from 0 to ∼25%, using supercell geometries that allow the explicit substitution of W by V atoms in different configurations. For each candidate structure we will compute the band dispersion along high-symmetry directions, the Fermi surface, the projected spin texture, and the orbital character of the V-induced states near the Fermi level. The calculated band structures will be directly compared with our ARPES and SARPES data, while the spin texture results will be used to test the proposed theoretical mechanism connecting spin–valley physics to strange metal transport. The calculations will be performed using the open-source GPAW and ASE packages, which combine a plane-wave/PAW implementation with a Python interface suitable for high-throughput screening of supercell configurations. The large number of candidate doping arrangements and the need for converged spin–orbit-coupled calculations on relatively large supercells require access to a high-performance computational facility. The expected results will provide a microscopic foundation for the interpretation of our experimental data and contribute to the understanding of spin-related phenomena in correlated spin–valley systems, with broader implications for unconventional superconductivity and quantum information applications. Reference [1] Baithi, M. et al. Nano Letters 24 (2024).