Electronic Structure Calculations of Molecular Systems

Accurate electronic structure calculations for complex molecules like potential drugs are computationally too demanding for classical computers, resulting in unreliable predictions or impractically long times for industrial workflows. These approximations are not applicable for strongly correlated systems like drugs interacting with proteins.

Quantum computing and advanced algorithms are being developed to perform these calculations. Hybrid classical-quantum approaches and new architectures, like Variational Quantum Eigensolver (VQE), Qubitization, and advanced methods such as Tensor Hypercontraction (THC) and BLISS-THC, aim to significantly enhance reliability and reduce computation time compared to classical methods.

This enables reliable modelling of challenging biological systems, such as drug interactions with proteins, currently out of reach classically. It could provide dramatically faster computations, crucial for efficient computer-aided drug design and the development of new materials.