Enhancing initial state overlap through orbital optimization for faster molecular electronic ground-state energy estimation

PJ Ollitrault, CL Cortes, JF Gonthier, RM Parrish… - Physical Review Letters, 2024‏ - APS
The phase estimation algorithm is crucial for computing the ground-state energy of a
molecular electronic Hamiltonian on a quantum computer. Its efficiency depends on the …

[HTML][HTML] Geometrical perspective on spin–lattice density-functional theory

M Penz, R van Leeuwen - The Journal of Chemical Physics, 2024‏ - pubs.aip.org
A recently developed viewpoint on the fundamentals of density-functional theory for finite
interacting spin–lattice systems that centers around the notion of degeneracy regions is …

[PDF][PDF] Spin coupling is all you need: Encoding strong electron correlation on quantum computers

D Marti-Dafcik, HGA Burton, DP Tew - methods, 2024‏ - researchgate.net
N/2) Slater determinants with depth O (N) using O (N2) local gates. Their use as highly-
entangled initial states in quantum algorithms enables a reduction of the total runtime of …

Spin coupling is all you need: Encoding strong electron correlation in molecules on quantum computers

D Marti-Dafcik, HGA Burton, DP Tew - Physical Review Research, 2025‏ - APS
The performance of quantum algorithms for eigenvalue problems, such as computing
Hamiltonian spectra, depends strongly on the overlap of the initial wave function and the …

Measuring Correlation and Entanglement between Molecular Orbitals on a Trapped-Ion Quantum Computer

G Greene-Diniz, CN Self, M Krompiec… - arxiv preprint arxiv …, 2024‏ - arxiv.org
Quantifying correlation and entanglement between molecular orbitals can elucidate the role
of quantum effects in strongly correlated reaction processes. However, accurately storing the …

Configuration weights in coupled-cluster theory

HE Kristiansen, H Kvernmoen, S Kvaal… - arxiv preprint arxiv …, 2024‏ - arxiv.org
We introduce a simple definition of the weight of any given Slater determinant in the coupled-
cluster state, namely as the expectation value of the projection operator onto that …

[PDF][PDF] Advancing Near-Term Quantum Computing for Chemistry: Multireference-State Error Mitigation

H Zou - 2024‏ - odr.chalmers.se
Quantum error mitigation strategies are essential for enhancing the accuracy and reliability
of quantum chemistry algorithms on noisy intermediate-scale quantum devices. Among …