Heavy metals pose a significant threat to ecosystems and human health because of their
toxic properties and their ability to bioaccumulate in living organisms. Traditional removal …

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 …

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 …

With the development of digital optical systems, the industry quality requirements for optical
lenses are becoming higher. A design method for optical lens assembly based on star point …

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

The volatility of renewable energy poses challenges to the stability and economic benefits of
the power grid, as the unstable output of wind and solar energy increases the difficulty of …

Development of meta-generalized gradient approximations (meta-GGAs) has generally led
to more accurate density-functional approximations, albeit ones that have more stringent …

This thesis explores novel quantum algorithms for simulating quantum nuclear dynamics on
near-term quantum simulators and quantum computers. Due to the presence of quantum …