Quantum-Centric Geometry Optimization with Wave-Function-Based Embedding
The EWF-(FCI,SQD) method, a wave-function-based embedding approach combining full configuration interaction (FCI) and sample-based quantum diagonalization (SQD), is a promising new tool for the simulation of molecular systems. However, applications of EWF-(FCI,SQD) have so far been limited to single-point calculations,...