3T-VASP: fast ab-initio electrochemical reactor via multi-scale gradient energy minimization.

ABSTRACT: Ab-initio methods such as density functional theory (DFT) is useful for fundamental atomistic-level study and is widely used across many scientific fields, including for the discovery of electrochemical reaction byproducts. However, many DFT steps may be needed to discover rare electrochemical reaction byproducts, which limits DFT's scalability. In this work, we demonstrate that it is possible to generate many elementary electrochemical reaction byproducts in-silico using just a small number of ab-initio energy minimization steps if it is done in a multi-scale manner, such as via previously reported tiered tensor transform (3T) method. We first demonstrate the algorithm through a simple example of a complex floppy organic molecule passivator binding onto perovskite solar cell surface defec

SUBMITTER: Mailoa JP 

PROVIDER: S-EPMC11584714 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature