Abstract
In this work, we demonstrate how using semistochastic density fitting (ss-DF) can accelerate self-consistent density matrix embedding theory (DMET) calculations by reducing the number of auxiliary orbitals in the three-indexed DF integrals. This reduction results in significant time savings when building the Hartree-Fock (HF) Coulomb and Exchange Matrices and in transforming integrals from the atomic orbital (AO) basis to the embedding orbital (EO) basis. We apply ss-DF to a range of hydrogen-bonded clusters to showcase its effectiveness. First, we examine how the amount of deterministic space impacts the quality of the calculation in a (H2O)10 cluster. Next, we test the computational efficiency of ss-DF compared to deterministic DF (d-DF) in water clusters containing 6-30 water molecules using a triple-ζ basis set. Finally, we perform numerical structural optimizations on water and hydrogen fluoride clusters, revealing that DMET can recover weak interactions using a back-transformed energy formula. This work demonstrates the potential of using stochastic resolution of identity in quantum embedding theories and highlights its capability to recover weak interactions effectively.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
