Quantum-centric supercomputing for materials science: A perspective on challenges and future directions
Computational models are an essential tool for the design, characterization, and discovery
of novel materials. Computationally hard tasks in materials science stretch the limits of …
of novel materials. Computationally hard tasks in materials science stretch the limits of …
Quantum chemistry simulation of ground-and excited-state properties of the sulfonium cation on a superconducting quantum processor
The computational description of correlated electronic structure, and particularly of excited
states of many-electron systems, is an anticipated application for quantum devices. An …
states of many-electron systems, is an anticipated application for quantum devices. An …
Exact and efficient Lanczos method on a quantum computer
We present an algorithm that uses block encoding on a quantum computer to exactly
construct a Krylov space, which can be used as the basis for the Lanczos method to estimate …
construct a Krylov space, which can be used as the basis for the Lanczos method to estimate …
Tailored and externally corrected coupled cluster with quantum inputs
We propose to use wave function overlaps obtained from a quantum computer as inputs for
the classical split-amplitude techniques, tailored and externally corrected coupled cluster, to …
the classical split-amplitude techniques, tailored and externally corrected coupled cluster, to …
Subspace methods for electronic structure simulations on quantum computers
Quantum subspace methods (QSMs) are a class of quantum computing algorithms where
the time-independent Schrödinger equation for a quantum system is projected onto a …
the time-independent Schrödinger equation for a quantum system is projected onto a …
Evaluating a quantum-classical quantum Monte Carlo algorithm with Matchgate shadows
Solving the electronic structure problem of molecules and solids to high accuracy is a major
challenge in quantum chemistry and condensed matter physics. The rapid emergence and …
challenge in quantum chemistry and condensed matter physics. The rapid emergence and …
Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure
A prominent goal in quantum chemistry is to solve the molecular electronic structure problem
for ground state energy with high accuracy. While classical quantum chemistry is a relatively …
for ground state energy with high accuracy. While classical quantum chemistry is a relatively …
Accurate and gate-efficient quantum Ansätze for electronic states without adaptive optimization
HGA Burton - Physical Review Research, 2024 - APS
The ability of quantum computers to overcome the exponential memory scaling of many-
body problems is expected to transform quantum chemistry. Quantum algorithms require …
body problems is expected to transform quantum chemistry. Quantum algorithms require …
Classical and quantum trial wave functions in auxiliary-field quantum Monte Carlo applied to oxygen allotropes and a CuBr2 model system
M Amsler, P Deglmann, M Degroote… - The Journal of …, 2023 - pubs.aip.org
In this work, we test a recently developed method to enhance classical auxiliary-field
quantum Monte Carlo (AFQMC) calculations with quantum computers against examples …
quantum Monte Carlo (AFQMC) calculations with quantum computers against examples …
Classical and quantum cost of measurement strategies for quantum-enhanced auxiliary field quantum monte carlo
Quantum-enhanced auxiliary field quantum Monte Carlo (QC-AFQMC) uses output from a
quantum computer to increase the accuracy of its classical counterpart. The algorithm …
quantum computer to increase the accuracy of its classical counterpart. The algorithm …