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Classical Active-Space Hybrid Quantum Subspace Expansion (CASH-QSE): Quantum Corrections without Remeasuring the Classically Calculable Energy
Artur F. Izmaylov
The wave function prepared by a variational quantum eigensolver (VQE) can contain a substantial classically tractable component, yet its energy contribution is sampled on the quant…
Resource-efficient energy-based operator selection in fermionic ADAPT-VQE via exact Hamiltonian transformation
Emanuele Rossi, Erik Rosendahl Kjellgren, Artur F. Izmaylov +3
Energy-based variants of ADAPT-VQE select operators by minimizing a one-parameter cost function for each candidate generator. In fermionic implementations, the cost of reconstructi…
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…
Accuracy and resource advantages of quantum eigenvalue estimation with non-Hermitian transcorrelated electronic Hamiltonians
Alexey Uvarov, Artur F. Izmaylov
In electronic structure calculations, the transcorrelated method consists in transforming the Hamiltonian so as to remove the Coulomb cusp in its eigenfunctions. As a result, the w…
Exact Factorization of Unitary Transformations with Spin-Adapted Generators
Paarth Jain, Artur F. Izmaylov, Erik R. Kjellgren
Preserving spin symmetry in variational quantum algorithms is essential for producing physically meaningful electronic wavefunctions. Implementing spin-adapted transformations on q…
On the Feasibility of Exact Unitary Transformations for Many-body Hamiltonians
Praveen Jayakumar, Tao Zeng, Artur F. Izmaylov
Exact unitary transformations play a central role in the analysis and simulation of many-body quantum systems, yet the conditions under which they can be carried out exactly and ef…
Quantum Gambling: Best-Arm Strategies for Generator Selection in Adaptive Variational Algorithms
Rick Huang, Artur F. Izmaylov
Adaptive variational algorithms suffer from prohibitively high measurement costs during the generator selection step, since energy gradients must be estimated for a large operator…
Quantum Seniority-based Subspace Expansion: Linear Combinations of Short-Circuit Unitary Transformations for the Electronic Structure Problem
Smik Patel, Praveen Jayakumar, Rick Huang +2
Quantum SENiority-based Subspace Expansion (Q-SENSE) is a hybrid quantum-classical algorithm that interpolates between the Variational Quantum Eigensolver (VQE) and Configuration I…
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…
QB Ground State Energy Estimation Benchmark
Nicole Bellonzi, Joshua T. Cantin, Mohammad Reza Jangrouei +14
Ground State Energy Estimation (GSEE) is a central problem in quantum chemistry and condensed matter physics, demanding efficient algorithms to solve complex electronic structure c…
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…
Bounding Eigenstate Overlap from Hamiltonian Moments: Success Probability Guarantees for Quantum Phase Estimation
Junan Lin, Artur F. Izmaylov
Estimating the overlap between a prepared state and a target eigenstate is crucial for the efficiency of quantum phase estimation (QPE), since QPE succeeds with probability equal t…
Quantum Measurement for Quantum Chemistry on a Quantum Computer
Smik Patel, Praveen Jayakumar, Tzu-Ching Yen +1
Quantum chemistry is among the most promising applications of quantum computing, offering the potential to solve complex electronic structure problems more efficiently than classic…