345 citations · 2.4k across the 28 of their papers we have counts for
28 papers
Understanding High-Temperature Chemical Reactions on Metal Surfaces
Pai Li, Xiongzhi Zeng, Zhenyu Li
Chemical reactions on metal surfaces are important in various processes such as heterogeneous catalysis and nanostructure growth. At moderate or lower temperatures, these reactions…
A Quantum Algorithm to Calculate Band Structure at the EOM Level of Theory
Yi Fan, Jie Liu, Zhenyu Li +1
Band structure is a cornerstone to understand electronic properties of materials. Accurate band structure calculations using a high-level quantum-chemistry theory can be computatio…
Circuit-Depth Reduction of Unitary-Coupled-Cluster Ansatz by Energy Sorting
Yi Fan, Changsu Cao, Xusheng Xu +3
Quantum computation represents a revolutionary approach for solving problems in quantum chemistry. However, due to the limited quantum resources in the current noisy intermediate-s…
An efficient adaptive variational quantum solver of the Schrodinger equation based on reduced density matrices
Jie Liu, Zhenyu Li, Jinlong Yang
Recently, an adaptive variational algorithm termed Adaptive Derivative-Assembled Pseudo-Trotter ansatz Variational Quantum Eigensolver (ADAPT-VQE) has been proposed by Grimsley et…
Simulating periodic systems on quantum computer
Jie Liu, Lingyun Wan, Zhenyu Li +1
The variational quantum eigensolver (VQE) is one of the most appealing quantum algorithms to simulate electronic structure properties of molecules on near-term noisy intermediate-s…
Can High-Temperature Reactions Be Described by a Minimum Energy Path Model? Steric Hindrance Matters
Xiongzhi Zeng, Zongyang Qiu, Pai Li +2
High-temperature reactions widely exist in nature. However, they are difficult to be characterized either experimentally or computationally. The routinely used minimum energy path…