17 papers
Theory and practice of Trotter product formulas for quantum chemistry
Pablo A. M. Casares, William Maxwell, Danial Motlagh +7
Trotter product formulas are a fundamental class of methods for Hamiltonian simulation, particularly attractive due to their low qubit requirements. However, they are often overloo…
Practical Estimation of Trotter Error for Hamiltonian Simulation
William Maxwell, Pablo A. M. Casares, Robert A. Lang +7
Trotter product formulas are a leading approach for Hamiltonian simulation on quantum computers, yet their practical performance has remained difficult to assess due to the challen…
Quantum algorithm for simulating resonant inelastic X-ray scattering in battery materials
Ignacio Loaiza, Alexander Kunitsa, Stepan Fomichev +9
Resonant inelastic X-ray scattering (RIXS) is the workhorse experimental technique for probing the structural degradation of higher-capacity cathode materials. However, the interpr…
Quantum algorithm for simulating non-adiabatic dynamics at metallic surfaces
Robert A. Lang, Paarth Jain, Juan Miguel Arrazola +1
Non-adiabatic dynamics at molecule-metal interfaces govern diverse and technologically important phenomena, from heterogeneous catalysis to dye-sensitized solar energy conversion a…
Quantum Simulations for Extreme Ultraviolet Photolithography
Tyler D. Kharazi, Stepan Fomichev, Shu Kanno +4
A key challenge of extreme ultraviolet (EUV) lithography in semiconductor fabrication is the line edge roughness or "blur" produced by the electron cascades following absorption of…
Efficient Simulation of Pre-Born-Oppenheimer Dynamics on a Quantum Computer
Matthew Pocrnic, Ignacio Loaiza, Juan Miguel Arrazola +2
In this work, we present a quantum algorithm for direct first-principles simulation of electron-nuclear dynamics on a first-quantized real-space grid. Our algorithm achieves best-i…