Toward linear scaling auxiliary-field quantum monte carlo with local natural orbitals
We develop a local correlation variant of auxiliary-field quantum Monte Carlo (AFQMC)
based on local natural orbitals (LNO-AFQMC). In LNO-AFQMC, independent AFQMC …
based on local natural orbitals (LNO-AFQMC). In LNO-AFQMC, independent AFQMC …
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 …
[HTML][HTML] Revisiting the Most Stable Structures of the Benzene Dimer
J Czernek, J Brus - International Journal of Molecular Sciences, 2024 - mdpi.com
The benzene dimer (BD) is an archetypal model of π∙∙∙ π and C–H∙∙∙ π noncovalent
interactions as they occur in its cofacial and perpendicular arrangements, respectively. The …
interactions as they occur in its cofacial and perpendicular arrangements, respectively. The …
Contextual Subspace Auxiliary-Field Quantum Monte Carlo: Improved bias with reduced quantum resources
M Kiser, M Beuerle, F Simkovic IV - arXiv preprint arXiv:2408.06160, 2024 - arxiv.org
Using trial wavefunctions prepared on quantum devices to reduce the bias of auxiliary-field
quantum Monte Carlo (QC-AFQMC) has established itself as a promising hybrid approach to …
quantum Monte Carlo (QC-AFQMC) has established itself as a promising hybrid approach to …