ATOMIC STRUCTURE OPTIMIZATION

摘要

Electronic design automation modules simulate the behavior of structures and materials at atomic scale with parameters or a configuration that varies across iterative transformations.

主权项

1. A system comprising:
an EDA tool transforming a model of an atomic structure into a final state to determine a plurality of ab initio characteristics of the atomic structure, comprising:
a control module causing a plurality of ab initio atomic structure relaxation modules to iteratively transform the model of the atomic structure to determine the plurality of ab initio characteristics of the atomic structure,wherein the plurality of ab initio atomic structure relaxation modules controlled by the control module includes:
a first ab initio atomic structure relaxation module responsive to the control module by transforming the model of the atomic structure into an intermediate state of the model of the atomic structure, based on a conjugate gradient minimization; anda second ab initio atomic structure relaxation module responsive to the control module by transforming the intermediate state of the model of the atomic structure into the final state of the model of the atomic structure, based on a quasi-Newton minimization.