that have attracted significant attention and promise to reshape the landscape of quantum
information science with a focus on molecular and materials systems. The topics explored …

The exponential scaling of the quantum degrees of freedom with the size of the system is
one of the biggest challenges in computational chemistry and particularly in quantum …

State preparation for quantum algorithms is crucial for achieving high accuracy in quantum
chemistry and competing with classical algorithms. The localized active space–unitary …

We present a graph-theory-based reformulation of all ONIOM-based molecular
fragmentation methods. We discuss applications to (a) accurate post-Hartree–Fock AIMD …

Computing high dimensional potential surfaces for molecular and materials systems is
considered to be a great challenge in computational chemistry with potential impact in a …

The accurate computational study of wavepacket nuclear dynamics is considered to be a
classically intractable problem, particularly with increasing dimensions. Here we present two …