Model Complexity Reduction Method for Multiscale Device Modeling
Researchers at Purdue University have developed a new mapping scheme algorithm, which has improved accuracy and transferability of tight-bonding (TB) parameters. This algorithm has desired features of mapping from DFT to TB using alternate information from DFT, e.g., waveforms and DOS, providing a physically justified model for variation of on-site elements within environment, and provides relationships between SETB parameters. Mapping ab initio to reduce TB allows for the application of new materials outside of the normal scope of NEMO5 software.
Completely bypasses the fitting-to-targets process by mathematically mapping from DFT to TB using alternate information (wave functions, DOS, etc.)Provides a physically justified model for variation of on-site elements with environment (strain, alloying, and interfaces to improve transferability)Provides mathematical relationships between SETB parameters to reduce the number of independent SETB parameters required to be optimized
Software IndustryManufacturing/Machining
Gerhard KlimeckNanoelectronic Modeling GroupPurdue Electrical and Computer Engineering
United States
None
美国
