6 papers · 1 filter
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…
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…
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…
Quantum Algorithms for Photoreactivity in Cancer-Targeted Photosensitizers
Yanbing Zhou, Pablo A. M. Casares, Diksha Dhawan +5
Photodynamic therapy (PDT) is a targeted cancer treatment that uses light-activated photosensitizers to generate reactive oxygen species that selectively destroy tumor cells, gener…
Nonlinear Spectroscopy via Generalized Quantum Phase Estimation
Ignacio Loaiza, Danial Motlagh, Kasra Hejazi +3
Response theory has a successful history of connecting experimental observations with theoretical predictions. Of particular interest is the optical response of matter, from which…
Simulating near-infrared spectroscopy on a quantum computer for enhanced chemical detection
Ignacio Loaiza, Stepan Fomichev, Danial Motlagh +5
Near-infrared (NIR) spectroscopy is a non-invasive, low-cost, reagent-less, and rapid technique to measure chemical concentrations in a wide variety of sample types. However, extra…