4 papers
Molecular Ground State Simulation by Subspace Restriction and Hund's Rule
Tsung-Chi Chiang, Calvin Ku, Jyh-Pin Chou +3
Simulation of molecular ground states on near-term quantum hardware is constrained by qubit availability and the cost of variational optimization. To address these challenges, the…
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…
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…