Synopsys, Inc.

Ashutosh Kumar

Yong-Seog Oh

Pratheep Balasingam

Kyuho Lee

Computer system provided with a control module for controlling ab initio atomic structure modules for simulating the behavior of structures and materials at multiple scales with different modules, for purposes of evaluating such structures and materials for use in integrated circuit devices. The computer system can simulate the behavior of structures and materials at atomic scale with parameters or a configuration that varies across iterative transformations.

Atomic structure optimization

Roughly described, a method is provided to approximate chemical potentials of elements in ternary and quaternary compound semiconductors, for example III-V semiconductors. In embodiments of the present invention, three, four, or more relationships are solved together to find approximated chemical potentials for each group III element and each group V element. The first relationship relates total energy of a defect-free system to the sum, over all of the group III and group V elements, of (a) provisional chemical potential for the respective element, times (b) number of atoms of the respective element within a supercell. The second relationship describes a stoichiometric balance relationship between total atomic density of all group III atoms and total atomic density of all group V atoms. The other relationship or relationships balance mole fraction ratio between group III atoms, or between group V atoms.

Method to approximate chemical potential in a ternary or quaternary semiconductor

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

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San Jose, CA, United States of America

Ashutosh Kumar