[HTML][HTML] The variational quantum eigensolver: a review of methods and best practices
The variational quantum eigensolver (or VQE), first developed by Peruzzo et al.(2014), has
received significant attention from the research community in recent years. It uses the …
received significant attention from the research community in recent years. It uses the …
Near-term quantum computing techniques: Variational quantum algorithms, error mitigation, circuit compilation, benchmarking and classical simulation
Quantum computing is a game-changing technology for global academia, research centers
and industries including computational science, mathematics, finance, pharmaceutical …
and industries including computational science, mathematics, finance, pharmaceutical …
Aromaticity reversal induced by vibrations in cyclo [16] carbon
Aromaticity is typically regarded as an intrinsic property of a molecule, correlated with
electron delocalization, stability, and other properties. Small variations in the molecular …
electron delocalization, stability, and other properties. Small variations in the molecular …
A hybrid quantum computing pipeline for real world drug discovery
W Li, Z Yin, X Li, D Ma, S Yi, Z Zhang, C Zou, K Bu… - Scientific Reports, 2024 - nature.com
Quantum computing, with its superior computational capabilities compared to classical
approaches, holds the potential to revolutionize numerous scientific domains, including …
approaches, holds the potential to revolutionize numerous scientific domains, including …
A general framework for active space embedding methods with applications in quantum computing
We developed a general framework for hybrid quantum-classical computing of molecular
and periodic embedding approaches based on an orbital space separation of the fragment …
and periodic embedding approaches based on an orbital space separation of the fragment …
Multiscale quantum algorithms for quantum chemistry
Exploring the potential applications of quantum computers in material design and drug
discovery is attracting more and more attention after quantum advantage has been …
discovery is attracting more and more attention after quantum advantage has been …
Tailored and externally corrected coupled cluster with quantum inputs
We propose to use wave function overlaps obtained from a quantum computer as inputs for
the classical split-amplitude techniques, tailored and externally corrected coupled cluster, to …
the classical split-amplitude techniques, tailored and externally corrected coupled cluster, to …
Large-scale simulation of quantum computational chemistry on a new sunway supercomputer
H Shang, L Shen, Y Fan, Z Xu, C Guo… - … Conference for High …, 2022 - ieeexplore.ieee.org
Quantum computational chemistry (QCC) is the use of quantum computers to solve
problems in computational quantum chemistry. We develop a high performance variational …
problems in computational quantum chemistry. We develop a high performance variational …
Quantum embedding theories to simulate condensed systems on quantum computers
Quantum computers hold promise to improve the efficiency of quantum simulations of
materials and to enable the investigation of systems and properties that are more complex …
materials and to enable the investigation of systems and properties that are more complex …
Towards practical and massively parallel quantum computing emulation for quantum chemistry
H Shang, Y Fan, L Shen, C Guo, J Liu, X Duan… - npj Quantum …, 2023 - nature.com
Quantum computing is moving beyond its early stage and seeking for commercial
applications in chemical and biomedical sciences. In the current noisy intermediate-scale …
applications in chemical and biomedical sciences. In the current noisy intermediate-scale …