Wavefunction Theory Sets a New Benchmark for Modelling Quantum Colour Centres

🔬 A new paper in npj Computational Materials reports a major step forward in accurately modelling colour centres - atomic-scale defects that are central to many quantum technologies.

👥 Zsolt Benedek, Ádám Ganyecz, Anton Pershin, Viktor Ivady and Gergely Barcza🔗 https://www.nature.com/articles/s41524-025-01813-0

💎 Colour centres in semiconductors such as diamond play a key role in quantum sensing and quantum information. However, describing their electronic states accurately has long been a challenge, particularly for widely used density functional theory (DFT) methods.

🧠 In this work, the authors introduce a first-principles approach based on wavefunction theory, offering a robust alternative to DFT. By combining a many-body quantum wavefunction method (CASSCF) with perturbation theory (NEVPT2), they achieve highly accurate and systematically convergent results.

🧪 Focusing on the well-known NV⁻ centre in diamond, the study accurately captures energy levels involved in the polarisation cycle, the effects of Jahn–Teller distortions, fine structure in ground and excited states, and how zero-phonon lines change under pressure. The work also predicts previously unexplored high-lying excited states.

🚀 Overall, this research demonstrates that wavefunction-based methods can set new benchmarks for modelling complex quantum defects, strengthening the theoretical foundations of quantum materials and devices.

#QRC4ESP #QuantumMaterials #ColourCentres #QuantumDefects

#QuantumComputing #QuantumSensing

#ComputationalMaterials #MaterialsScience

#npj