Abstract: Roughly described, a task control system for managing multi-scale simulations receives a case/task list which identifies cases to be evaluated, at least one task for each of the cases, and dependencies among the tasks. A module allocates available processor cores to at least some of the tasks, constrained by the dependencies, and initiates execution of the tasks on allocated cores. A module, in response to completion of a particular one of the tasks, determines whether or not the result of the task warrants stopping or pruning tasks, and if so, then terminates or prunes one or more of the uncompleted tasks in the case/task list. A module also re-allocates available processor cores to pending not-yet-executing tasks in accordance with time required to complete the tasks and constrained by the dependencies, and initiates execution of the tasks on allocated cores.

Abstract: 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.

Abstract: Electronic design automation modules for simulate the behavior of structures and materials at multiple simulation scales with different simulation modules.

Abstract: 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.

Abstract: Electronic design automation modules include a first tool and a second tool. The first tool includes ab initio simulation procedures configured to use input parameters to produce information about a band structure of a simulated material on a first simulation scale specified at least in part by the input parameters. The second tool includes a simulation procedure configured to used information about the band structure of the simulated material produced by the first tool to extract parameters on a second simulation scale larger than the first simulation scale.

Abstract: Roughly described, a task control system for managing multi-scale simulations receives a case/task list which identifies cases to be evaluated, at least one task for each of the cases, and dependencies among the tasks. A module allocates available processor cores to at least some of the tasks, constrained by the dependencies, and initiates execution of the tasks on allocated cores. A module, in response to completion of a particular one of the tasks, determines whether or not the result of the task warrants stopping or pruning tasks, and if so, then terminates or prunes one or more of the uncompleted tasks in the case/task list. A module also re-allocates available processor cores to pending not-yet-executing tasks in accordance with time required to complete the tasks and constrained by the dependencies, and initiates execution of the tasks on allocated cores.

Abstract: 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.

Abstract: 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.

Abstract: Roughly described, a task control system for managing multi-scale simulations receives a case/task list which identifies cases to be evaluated, at least one task for each of the cases, and dependencies among the tasks. A module allocates available processor cores to at least some of the tasks, constrained by the dependencies, and initiates execution of the tasks on allocated cores. A module, in response to completion of a particular one of the tasks, determines whether or not the result of the task warrants stopping or pruning tasks, and if so, then terminates or prunes one or more of the uncompleted tasks in the case/task list. A module also re-allocates available processor cores to pending not-yet-executing tasks in accordance with time required to complete the tasks and constrained by the dependencies, and initiates execution of the tasks on allocated cores.

Abstract: An electronic design automation tool includes an application program interface API. The API 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, and a procedure to determine whether the device scale parameters extracted from the results lie within a specified range of the stored information for the material. 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.

Abstract: 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.

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

Abstract: Electronic design automation to simulate the behavior of structures and materials at multiple simulation scales with different simulators.

Abstract: Electronic design automation modules for simulate the behavior of structures and materials at multiple simulation scales with different simulation modules.

Abstract: Electronic design automation modules for simulate the behavior of structures and materials at multiple simulation scales with different simulation modules.

Abstract: Electronic design automation modules for simulate the behavior of structures and materials at multiple simulation scales with different simulation modules.

Abstract: Electronic design automation to simulate the behavior of structures and materials at multiple simulation scales with different simulators.

Abstract: Electronic design automation to simulate the behavior of structures and materials at multiple simulation scales with different simulators.

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

Abstract: 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.