46 citations · 103 across the 10 of their papers we have counts for
10 papers
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…
Planted Solutions in Quantum Chemistry: Generating Non-Trivial Hamiltonians with Known Ground States
Linjun Wang, Joshua T. Cantin, Smik Patel +3
Generating large, non-trivial quantum chemistry test problems with known ground-state solutions remains a core challenge for benchmarking electronic structure methods. Inspired by…
Majorana Tensor Decomposition: A unifying framework for decompositions of fermionic Hamiltonians to Linear Combination of Unitaries
Ignacio Loaiza, Aritra Sankar Brahmachari, Artur F. Izmaylov
Linear combination of unitaries (LCU) decompositions have appeared as one of the main tools for encoding operators on quantum computers, allowing efficient implementations of arbit…
Feasibility of accelerating homogeneous catalyst discovery with fault-tolerant quantum computers
Nicole Bellonzi, Alexander Kunitsa, Joshua T. Cantin +16
The industrial manufacturing of chemicals consumes a significant amount of energy and raw materials. In principle, the development of new catalysts could greatly improve the effici…
Probing Quantum Efficiency: Exploring System Hardness in Electronic Ground State Energy Estimation
Seonghoon Choi, Ignacio Loaiza, Robert A. Lang +2
We consider the question of how correlated the system hardness is between classical algorithms of electronic structure theory in ground state estimation and quantum algorithms. To…
Block-Invariant Symmetry Shift: Preprocessing technique for second-quantized Hamiltonians to improve their decompositions to Linear Combination of Unitaries
Ignacio Loaiza, Artur F. Izmaylov
Computational cost of energy estimation for molecular electronic Hamiltonians via Quantum Phase Estimation (QPE) grows with the difference between the largest and smallest eigenval…
Fluid fermionic fragments for optimizing quantum measurements of electronic Hamiltonians in the variational quantum eigensolver
Seonghoon Choi, Ignacio Loaiza, Artur F. Izmaylov
Measuring the expectation value of the molecular electronic Hamiltonian is one of the challenging parts of the variational quantum eigensolver. A widely used strategy is to express…
Reducing molecular electronic Hamiltonian simulation cost for Linear Combination of Unitaries approaches
Ignacio Loaiza, Alireza Marefat Khah, Nathan Wiebe +1
We consider different Linear Combination of Unitaries (LCU) decompositions for molecular electronic structure Hamiltonians. Using these LCU decompositions for Hamiltonian simulatio…
Computational approaches to efficient generation of the stationary state for incoherent light excitation
Ignacio Loaiza, Artur F. Izmaylov, Paul Brumer
Light harvesting processes are often computationally studied from a time-dependent viewpoint, in line with ultrafast coherent spectroscopy experiments. Yet, natural processes take…
On the Breakdown of the Ehrenfest Method for Molecular Dynamics on Surfaces
Ignacio Loaiza, Artur F. Izmaylov
Due to a continuum of electronic states present in periodic systems, the description of molecular dynamics on surfaces poses a serious computational challenge. One of the most used…