many-body-interactions

Physics-informed machine learning potential for nanoparticle self-assembly: 3000x faster than explicit simulation. Permutationally invariant polynomials fitted to CG MD potentials of mean force. Reproduces 1D strings, 2D sheets, 3D aggregates. npj Computational Materials 2023.

Quantum many-body dynamics simulation: this package provides MPS/TEBD simulation of quantum caustics in the quenched transverse-field Ising chain, cross-checked against exact diagonalisation and a Qiskit circuit. Julia and ITensor. Implementation behind Singh Roy et al., Phys. Rev. A (2026): arXiv:2410.06803

Thermodynamics of organic molecular crystals using surrogate models for the correlated electronic energy.

Correlated, nonperturbative electronic structure calculations based on diagrammatic techniques: the random-phase approximation and related higher-level theories