85 citations · 121 across the 5 of their papers we have counts for
3 papers · 1 filter
Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions
Yuri Alexeev, Maximilian Amsler, Paul Baity +124
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of e…
ADAPT-QSCI: Adaptive Construction of an Input State for Quantum-Selected Configuration Interaction
Yuya O. Nakagawa, Masahiko Kamoshita, Wataru Mizukami +2
We present a quantum-classical hybrid algorithm for calculating the ground state and its energy of the quantum many-body Hamiltonian by proposing an adaptive construction of a quan…
A combined quantum-classical method applied to material design: optimization and discovery of photochromic materials for photopharmacology applications
Qi Gao, Michihiko Sugawara, Paul D. Nation +4
Integration of quantum chemistry simulations, machine learning techniques, and optimization calculations is expected to accelerate material discovery by making large chemical space…