Leonardo U. Masci

Toward High-Throughput Virtual Screening via Quasi-Adiabatic Quantum Geometry Optimization Workflow

This work addresses the challenge of molecular geometry optimization at post-Hartree–Fock levels of theory using quantum computing methodologies. We present a novel potentially quasi-adiabatic approach based on the Variational Quantum Eigensolver (VQE) algorithm for efficient exploration of potential energy surfaces. T...