PreprintCC BY 4.0arXiv
Coupled Cluster Amplitude Extrapolation in Geometry Optimization
Abstract
In this work, we present an amplitude extrapolation ansatz for geometry optimization that uses calculations from previous steps to construct an initial guess for the quasi-Newton solver at each new geometry, significantly accelerating convergence of the coupled-cluster and Lambda solver alike. The ansatz incorporates a necessary amplitude transformation to mitigate discontinuities associated with orbital energy crossings at the Hartree-Fock level of theory, while remaining computational and memory efficient. The method is tested for a diverse set of medium-sized molecules to demonstrate a systematic and significant reduction in the number of coupled-cluster iterations compared to the conventional method.
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BibTeX
@misc{beck2026coupled,
title = {{Coupled Cluster Amplitude Extrapolation in Geometry Optimization}},
author = {Jonas Beck and Michele Nottoli and Tommaso Nottoli and Luca Melega and Filippo Lipparini and Benjamin Stamm},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.09151},
eprint = {2610.09151},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.09151},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Coupled Cluster Amplitude Extrapolation in Geometry Optimization
AU - Jonas Beck
AU - Michele Nottoli
AU - Tommaso Nottoli
AU - Luca Melega
AU - Filippo Lipparini
AU - Benjamin Stamm
PY - 2026
DA - 2026/10/06
PB - arXiv
DO - 10.48550/arxiv.2610.09151
UR - https://arxiv.org/abs/2610.09151
AB - In this work, we present an amplitude extrapolation ansatz for geometry optimization that uses calculations from previous steps to construct an initial guess for the quasi-Newton solver at each new geometry, significantly accelerating convergence of the coupled-cluster and Lambda solver alike. The ansatz incorporates a necessary amplitude transformation to mitigate discontinuities associated with orbital energy crossings at the Hartree-Fock level of theory, while remaining computational and memory efficient. The method is tested for a diverse set of medium-sized molecules to demonstrate a systematic and significant reduction in the number of coupled-cluster iterations compared to the conventional method.
ER -