7 papers
Optimizing Quantum Chemistry Simulations with a Hybrid Quantization Scheme
Calvin Ku, Yu-Cheng Chen, Alice Hu +1
Complex quantum simulation workflows are often hindered by incompatible wavefunction representations adopted across different algorithmic frameworks. In particular, the mismatch be…
Correlation-Converged Virtual Orbitals for Accurate and Efficient Quantum Molecular Simulations
Qian Wang, Calvin Ku, Jyh-Pin Chou +3
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inade…
Quantum Algorithm for Low Energy Effective Hamiltonian and Quasi-Degenerate Eigenvalue Problem
Chun-Tse Li, Tzen Ong, Chih-Yun Lin +3
Quasi-degenerate eigenvalue problems are central to quantum chemistry and condensed-matter physics, where low-energy spectra often form manifolds of nearly degenerate states that d…
A Neural-Guided Variational Quantum Algorithm for Efficient Sign Structure Learning in Hybrid Architectures
Mengzhen Ren, Yu-Cheng Chen, Yangsen Ye +3
Variational quantum algorithms hold great promise for unlocking the power of near-term quantum processors, yet high measurement costs, barren plateaus, and challenging optimization…
Benchmarking Quantum Simulation of Chemical Hamiltonians using the Sorted-List Encoding
Calvin Ku, Yu-Cheng Chen, Alice Hu +1
Quantum Phase Estimation (QPE) is a cornerstone algorithm for fault-tolerant quantum computation, especially for electronic structure calculations of chemical systems. Optimal simu…
Optimal Particle-Conserved Linear Encoding for Practical Fermionic Simulation
M. H. Cheng, Yu-Cheng Chen, Qian Wang +4
Number-conserved subspace encoding reduces resources needed for quantum simulations, but scalable complexity trade-off bounds for modes and particles with $\mathcal{O}(N\lo…