Journal of Chemical Theory and Computation, Journal Year: 2025, Volume and Issue: unknown

Published: April 15, 2025

We present a novel multiscale embedding scheme that links conventional QM/MM and bootstrap (BE) to allow simulations of large chemical systems on limited quantum devices. also propose mixed-basis BE facilitates calculations extended using classical computers with memory resources. Benchmark data suggest the combination these two strategies as robust path in attaining correlation energies realistic systems, combining proven accuracy biological interest lower computational cost method. Due flexible tunability resource requirements systematic fragment construction, future developments realization naturally offer improved for calculations.

Language: Английский