Quantum mechanical (QM) methods encompass a broad spectrum of applications, each with varying computational demands and levels of accuracy. As depicted in Fig. , density functional theory (DFT) represents a computationally efficient approach, offering a favorable balance between precision and performance, making it a popular choice for many systems. On the other end of the spectrum, wave-function-based methods are indispensable when higher accuracy is required to capture the intricate properties of more complex systems. Quantum Monte Carlo (QMC) methods also offer a path to high precision for larger systems by employing stochastic techniques to solve the Schrödinger equation.