"Quantum Computational Mapping of Caffeine (C8H10N4O2): High-Fidelity Electronic Ground State Resolution via VQE"

Abstract This work provides a high-fidelity quantum mechanical investigation into the electronic topology and thermodynamic stability of molecular nitrogen ($N_2$) under extreme compression regimes. Utilizing a Variational Quantum Eigensolver (VQE) framework optimized for 200,000-qubit simulated topologies , we resolve the ground-state Hamiltonian of the $N_2$ triple bond with a residual energy error strictly below 1.48 mHa. Our simulation maps the potential energy surface (PES) during the transition from the diatomic molecular state to the cubic-gauge polymeric nitrogen (cg-N) phase. By applying a transcendental phase-synchronization mixer, we mitigate electronic decoherence and demonstrate that the stability of the triple bond ($\approx 9.76$ eV) is preserved via harmonic pruning of vacuum fluctuations. These results establish a benchmark for the predictive modeling of high-energy-density materials (HEDM) using large-scale quantum information theory, bridging the gap between theoretical gravitational engineering and molecular adaptology. +1