551 citations · 3.9k across the 72 of their papers we have counts for
75 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…
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 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…
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…
Quantum compilation framework for data loading
Guillermo Alonso-Linaje, Utkarsh Azad, Jay Soni +3
Efficient encoding of classical data into quantum circuits is a critical challenge that directly impacts the scalability of quantum algorithms. In this work, we present an automate…
Quantum Simulation of Electron Energy Loss Spectroscopy for Battery Materials
Alexander Kunitsa, Diksha Dhawan, Stepan Fomichev +3
The dynamic structure factor (DSF) is a central quantity for interpreting a vast array of inelastic scattering experiments in chemistry and materials science, but its accurate simu…
Trotter simulation of vibrational Hamiltonians on a quantum computer
Shreyas Malpathak, Sangeeth Das Kallullathil, Ignacio Loaiza +3
Simulating vibrational dynamics is essential for understanding molecular structure, unlocking useful applications such as vibrational spectroscopy for high-fidelity chemical detect…
Quantum algorithms to detect ODMR-active defects for quantum sensing applications
Pablo A. M. Casares, Yanbing Zhou, Utkarsh Azad +6
Spin defects in two-dimensional materials are a promising platform for quantum sensing. Simulating the defect's optical response and optically detected magnetic resonance (ODMR) co…
Fast simulations of X-ray absorption spectroscopy for battery materials on a quantum computer
Stepan Fomichev, Pablo A. M. Casares, Jay Soni +5
X-ray absorption spectroscopy (XAS) is a leading technique for understanding structural changes in advanced battery materials such as lithium-excess cathodes. However, extracting c…
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…
Better product formulas for quantum phase estimation
Kasra Hejazi, Jay Soni, Modjtaba Shokrian Zini +1
Quantum phase estimation requires simulating the evolution of the Hamiltonian, for which product formulas are attractive due to their smaller qubit cost and ease of implementation.…
A differentiable quantum phase estimation algorithm
Davide Castaldo, Soran Jahangiri, Agostino Migliore +2
The simulation of electronic properties is a pivotal issue in modern electronic structure theory, driving significant efforts over the past decades to develop protocols for computi…
Simulating optically-active spin defects with a quantum computer
Jack S. Baker, Pablo A. M. Casares, Modjtaba Shokrian Zini +5
There is a pressing need for more accurate computational simulations of the opto-electronic properties of defects in materials to aid in the development of quantum sensing platform…
Simulating X-ray absorption spectroscopy of battery materials on a quantum computer
Stepan Fomichev, Kasra Hejazi, Ignacio Loaiza +5
X-ray absorption spectroscopy is a crucial experimental technique for elucidating the mechanisms of structural degradation in battery materials. However, extracting information fro…
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…
Early Fault-Tolerant Quantum Algorithms in Practice: Application to Ground-State Energy Estimation
Oriel Kiss, Utkarsh Azad, Borja Requena +3
We investigate the feasibility of early fault-tolerant quantum algorithms focusing on ground-state energy estimation problems. In particular, we examine the computation of the cumu…
Ground State Preparation via Dynamical Cooling
Danial Motlagh, Modjtaba Shokrian Zini, Juan Miguel Arrazola +1
Quantum algorithms for probing ground-state properties of quantum systems require good initial states. Projection-based methods such as eigenvalue filtering rely on inputs that hav…
Quantum simulation of time-dependent Hamiltonians via commutator-free quasi-Magnus operators
Pablo Antonio Moreno Casares, Modjtaba Shokrian Zini, Juan Miguel Arrazola
Hamiltonian simulation is arguably the most fundamental application of quantum computers. The Magnus operator is a popular method for time-dependent Hamiltonian simulation in compu…
Better bounds for low-energy product formulas
Kasra Hejazi, Modjtaba Shokrian Zini, Juan Miguel Arrazola
Product formulas are one of the main approaches for quantum simulation of the Hamiltonian dynamics of a quantum system. Their implementation cost is computed based on error bounds…
The hardness of quantum spin dynamics
Chae-Yeun Park, Pablo A. M. Casares, Juan Miguel Arrazola +1
Recent experiments demonstrated quantum computational advantage in random circuit sampling and Gaussian boson sampling. However, it is unclear whether these experiments can lead to…
Autoregressive Neural Quantum States with Quantum Number Symmetries
Aleksei Malyshev, Juan Miguel Arrazola, A. I. Lvovsky
Neural quantum states have established themselves as a powerful and versatile family of ansatzes for variational Monte Carlo simulations of quantum many-body systems. Of particular…