First principles design automation tool

摘要

An electronic design automation tool includes an application program interface API which includes a set of parameters and procedures supporting atomistic scale modeling of electronic materials. The procedures include a procedure to execute first principles calculations, a procedure to process results from the first principles calculations to extract device scale parameters from the results, a procedure to determine whether the extracted device scale parameters lie within a specified range. The procedures also include a procedure to parameterize an input parameter of a first principles procedure, including a procedure to execute a set of DFT computations across an input parameter space to characterize sensitivity of one of the intermediate parameter and the output parameter. Also included is a procedure to execute a second set of DFT computations across a refined input parameter space. The procedures include a procedure that utilizes DFT computations to parameterize the force field computations.