91 citations · 266 across the 21 of their papers we have counts for
4 papers · 2 filters
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…
Subspace methods for electronic structure simulations on quantum computers
Mario Motta, William Kirby, Ieva Liepuoniute +7
Quantum subspace methods (QSMs) are a class of quantum computing algorithms where the time-independent Schrodinger equation for a quantum system is projected onto a subspace of the…
Quantum algorithm for imaginary-time Green's functions
Diksha Dhawan, Dominika Zgid, Mario Motta
Green's function methods lead to ab initio, systematically improvable simulations of molecules and materials while providing access to multiple experimentally observable properties…
Quantum computation of and excited states of aromatic heterocycles
Maria A. Castellanos, Mario Motta, Julia E. Rice
The computation of excited electronic states is an important application for quantum computers. In this work, we simulate the excited state spectra of four aromatic heterocycles on…