Accelerating Fourth-Generation Machine Learning Potentials Using Quasi-Linear Scaling Particle Mesh Charge Equilibration.

ABSTRACT: Machine learning potentials (MLPs) have revolutionized the field of atomistic simulations by describing atomic interactions with the accuracy of electronic structure methods at a small fraction of the cost. Most current MLPs construct the energy of a system as a sum of atomic energies, which depend on information about the atomic environments provided in the form of predefined or learnable feature vectors. If, in addition, nonlocal phenomena like long-range charge transfer are important, fourth-generation MLPs need to be used, which include a charge equilibration (Qeq) step to take the global structure of the system into account. This Qeq can significantly increase the computational cost and thus can become a computational bottleneck for large systems. In this Article, we present a highly

SUBMITTER: Gubler M 

PROVIDER: S-EPMC11360134 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature