În afara temei aiqbench
Această știre a fost preluată de la o sursă pe care o urmărim, dar nu ține de domeniul AI sau cuantic, așa că nu există o perspectivă aiqbench pentru ea.
Computing electron overlap integrals for Gausslet orbitals on cubic lattices
arXiv:2609.39176v1 Announce Type: cross Abstract: Gausslet orbitals on a cubic lattice, introduced in [Steven R. White, J. Chem. Phys. 147, 244102 (2017)], represent a localized, smooth, and systematically refineable basis set featuring a "diagonal" approximability of the electron repulsion integral tensor. The present work develops efficient algorithms for evaluating overlap integrals required for electronic-structure simulations using these Gausslets, specifically the kinetic, nuclear, and electron repulsion integrals (both with and without the diagonal approximation). Computational efficiency improvements rest on the exploitation of translation, permutation, and octahedral symmetries, a reordering and precomputation of nested sums, as well as an early truncation of small coefficients. Our algorithms reduce the number of electron repulsion integrals on a $5 \times 5 \times 5$ grid from $125^4 = 244140625$ to $324275$ due to symmetries, and achieve a wall-clock runtime for evaluating the remaining integrals with a truncation tolerance of $10^{-5}$ in under 2 seconds on a laptop computer. We apply the developed methodology to compute the ground state of the hydrogen atom and molecule as a demonstration.
Abstract:Gausslet orbitals on a cubic lattice, introduced in [Steven R. White, J. Chem. Phys. 147, 244102 (2017)], represent a localized, smooth, and systematically refineable basis set featuring a "diagonal" approximability of the electron repulsion integral tensor. The present work develops efficient algorithms for evaluating overlap integrals required for electronic-structure simulations using these Gausslets, specifically the kinetic, nuclear, and electron repulsion integrals (both with and without the diagonal approximation). Computational efficiency improvements rest on the exploitation of translation, permutation, and octahedral symmetries, a reordering and precomputation of nested sums, as well as an early truncation of small coefficients. Our algorithms reduce the number of electron repulsion integrals on a $5 \times 5 \times 5$ grid from $125^4 = 244140625$ to $324275$ due to symmetries, and achieve a wall-clock runtime for evaluating the remaining integrals with a truncation tolerance of $10^{-5}$ in under 2 seconds on a laptop computer. We apply the developed methodology to compute the ground state of the hydrogen atom and molecule as a demonstration.
Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph); Quantum Physics (quant-ph)
arXiv:2609.39176 [physics.chem-ph]
(or arXiv:2609.39176v1 [physics.chem-ph] for this version)
https://doi.org/10.48550/arXiv.2609.39176 Focus to learn more arXiv-issued DOI via DataCite (pending registration)
arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website.
Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them.
Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs.
Text integral sub licența deschisă a publicației · 266 cuvinte
