Zhenyu Li

Perturbative Variational Quantum Eigensolver via Reduced Density Matrices

Abstract Current noisy intermediate-scale quantum (NISQ) devices remain limited in their ability to perform accurate quantum chemistry simulations because of restricted numbers of high-fidelity qubits and short coherence times. To overcome these challenges, we introduce a reduced...

First principles reactive flux theory for surface reactions revealing multiple channels and recrossing dynamics

Heterogeneous reactions typically consist of multiple elementary steps whose rate coefficients are of fundamental importance in elucidating the reaction mechanisms and establising micro-kinetic models. Transition state theory (TST) for calculating surface reaction rate coefficien...

Mastering Electrocatalytic Microenvironment Achieves Aqueous Hydrogen Batteries Exceeding 200 Wh kg–1

Abstract High-safety, low-cost, and long-life aqueous hydrogen gas batteries (AHGBs) driven by hydrogen electrocatalysts are considered one of the most reliable systems in advanced aqueous batteries for large-scale energy storage. However, the rational design of low-loading and h...