[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?
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
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 …
NWChem: Recent and Ongoing Developments
This paper summarizes developments in the NWChem computational chemistry suite since
the last major release (NWChem 7.0. 0). Specifically, we focus on functionality, along with …
the last major release (NWChem 7.0. 0). Specifically, we focus on functionality, along with …
Orbital optimized unitary coupled cluster theory for quantum computer
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 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 …
Simulating quantum materials with digital quantum computers
LB Oftelie, M Urbanek, M Metcalf, J Carter… - Quantum Science …, 2021 - iopscience.iop.org
Quantum materials exhibit a wide array of exotic phenomena and practically useful
properties. A better understanding of these materials can provide deeper insights into …
properties. A better understanding of these materials can provide deeper insights into …
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 …