IBM and Lockheed Martin used a hybrid quantum-classical approach to simulate open-shell molecules, which are challenging for classical methods
The study marks the first application of the sample-based quantum diagonalisation (SQD) method to open-shell systems
Open-shell molecules, with unpaired electrons, are crucial in materials science, catalysis, and aerospace but are difficult to model due to complex electron correlations
Quantum computing is well-suited for quantum chemistry, especially for systems with strong electron correlation and multi-reference electronic structures
1. The research focused on methylene (CH₂), a reactive molecule important in atmospheric chemistry and combustion.
CH₂’s ground state is a triplet (two unpaired electrons), and its excited state is a singlet (paired electrons); the singlet-triplet gap is key for understanding its chemistry
The SQD method on an IBM 52-qubit quantum processor accurately predicted dissociation energies and singlet-triplet energy gaps for CH