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[HTML][HTML] The variational quantum eigensolver: a review of methods and best practices
The variational quantum eigensolver (or VQE), first developed by Peruzzo et al.(2014), has
received significant attention from the research community in recent years. It uses the …
received significant attention from the research community in recent years. It uses the …
A quantum computing view on unitary coupled cluster theory
A Anand, P Schleich, S Alperin-Lea… - Chemical Society …, 2022 - pubs.rsc.org
We present a review of the Unitary Coupled Cluster (UCC) ansatz and related ansätze
which are used to variationally solve the electronic structure problem on quantum …
which are used to variationally solve the electronic structure problem on quantum …
Fault-tolerant quantum simulations of chemistry in first quantization
Quantum simulations of chemistry in first quantization offer some important advantages over
approaches in second quantization including faster convergence to the continuum limit and …
approaches in second quantization including faster convergence to the continuum limit and …
Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?
IO Sokolov, PK Barkoutsos, PJ Ollitrault… - The Journal of …, 2020 - pubs.aip.org
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in
atoms and molecules and often leads to highly accurate results. However, due to its single …
atoms and molecules and often leads to highly accurate results. However, due to its single …
NWChem: Past, present, and future
E Apra, EJ Bylaska, WA De Jong, N Govind… - The Journal of …, 2020 - pubs.aip.org
Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …
of chemical and materials science by providing tools to support and guide experimental …
Toward real chemical accuracy on current quantum hardware through the transcorrelated method
W Dobrautz, IO Sokolov, K Liao, PL Ríos… - Journal of Chemical …, 2024 - ACS Publications
Quantum computing is emerging as a new computational paradigm with the potential to
transform several research fields including quantum chemistry. However, current hardware …
transform several research fields including quantum chemistry. However, current hardware …
Orbital optimized unitary coupled cluster theory for quantum computer
W Mizukami, K Mitarai, YO Nakagawa, T Yamamoto… - Physical Review …, 2020 - APS
We propose an orbital optimized method for unitary coupled cluster theory (OO-UCC) within
the variational quantum eigensolver (VQE) framework for quantum computers. OO-UCC …
the variational quantum eigensolver (VQE) framework for quantum computers. OO-UCC …
Quantum flow algorithms for simulating many-body systems on quantum computers
K Kowalski, NP Bauman - Physical Review Letters, 2023 - APS
We conducted quantum simulations of strongly correlated systems using the quantum flow
(QFlow) approach, which enables sampling large subspaces of the Hilbert space through …
(QFlow) approach, which enables sampling large subspaces of the Hilbert space through …
Multiscale quantum algorithms for quantum chemistry
Exploring the potential applications of quantum computers in material design and drug
discovery is attracting more and more attention after quantum advantage has been …
discovery is attracting more and more attention after quantum advantage has been …
Quantum simulation of molecular electronic states with a transcorrelated Hamiltonian: higher accuracy with fewer qubits
Simulation of electronic structure is one of the most promising applications on noisy
intermediate-scale quantum (NISQ) era devices. However, NISQ devices suffer from a …
intermediate-scale quantum (NISQ) era devices. However, NISQ devices suffer from a …