Atomic structure optimization

Patent metadata

Field	Value
Publication number	US-10734097-B2
Application number	US-201816122711-A
Country	US
Kind code	B2
Filing date	Sep 5, 2018
Priority date	Oct 30, 2015
Publication date	Aug 4, 2020
Grant date	Aug 4, 2020

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.

First claim

The invention claimed is:

1. A system for simulating behavior of structures and materials at multiple scales with different modules, in an evaluation of such structures and materials for use in integrated circuit devices comprising:
a computer system provided with a control module which controls transformations of an atomic structure model into a final state to determine a plurality of ab initio characteristics of the atomic structure as part of an evaluation of structures and materials for use in integrated circuit devices,
wherein the control module causes 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,
and wherein the plurality of ab initio atomic structure relaxation modules includes:
a first ab initio atomic structure relaxation module responsive to the control module by transforming the model of the atomic structure into a first intermediate state of the model of the atomic structure, based on a conjugate gradient minimization; and
a second ab initio atomic structure relaxation module responsive to the control module by transforming the first intermediate state of the model of the atomic structure as previously determined into the final state of the model of the atomic structure, based on a quasi-Newton minimization.

2. The system of claim 1 , wherein an iterative transformation of at least one member of the group consisting of the plurality of ab initio atomic structure relaxation modules yields atomic forces of constituent atoms in a unit cell of the atomic structure.

3. The system of claim 1 , wherein different iterative transformations of the plurality of ab initio atomic structure relaxation modules, change one or more positions of one or more atoms of the atomic structure as inputs.

4. The system of claim 1 , wherein the plurality of ab initio characteristics of the atomic structure includes a plurality of atomic coordinates of constituent atoms in a unit cell of the atomic structure.

5. The system of claim 1 , wherein the plurality of ab initio characteristics of the atomic structure includes a minimum energy of a unit cell of the atomic structure.

6. The system of claim 1 , wherein the first intermediate state of the model of the atomic structure and the final state of the model of the atomic structure inform ab initio characteristics including at least one member of the group consisting of formation energy of defects, migration energy of defects, entropy of defect formation, entropy of defect migration, defect concentration, and defect diffusivity.

7. The system of claim 1 , wherein in causing the plurality of ab initio atomic structure relaxation modules to iteratively transform the model of the atomic structure, the control module indicates to at least one of the first and second ab initio atomic structure relaxation modules a k-mesh resolution to use when conducting the conjugate gradient minimization.

8. A computer executed method of transforming a model of an atomic structure into a final state to determine a plurality of ab initio characteristics of the atomic structure, using a computer system provided with a control module which controls transformations of an atomic structure model into a final state to determine a plurality of ab initio characteristics of the atomic structure, the method comprising:
the 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, including:
the control module causing a first ab initio atomic structure relaxation module to transform the model of the atomic structure into a first intermediate state of the model of the atomic structure, based on a conjugate gradient minimization; and
the control module causing a second ab initio atomic structure relaxation module to transform the first intermediate state of the model of the atomic structure as previously determined into the final state of the model of the atomic structure, based on a quasi-Newton minimization.

9. The method of claim 8 , wherein an iterative transformation of at least one member of the group consisting of the plurality of ab initio atomic structure relaxation modules yields atomic forces of the atomic structure.

10. The method of claim 8 , wherein different iterative transformations of the plurality of ab initio atomic structure relaxation modules change one or more positions of one or more atoms of the atomic structure as inputs.

11. The method of claim 8 , wherein the plurality of ab initio characteristics of the atomic structure includes a plurality of atomic coordinates of a plurality of constituent atoms in a unit cell of the atomic structure.

12. The method of claim 8 , wherein the plurality of ab initio characteristics of the atomic structure includes a minimum energy of a unit cell of the atomic structure.

13. The method of claim 8 , wherein the first intermediate state of the model of the atomic structure and the final state of the model of the atomic structure inform ab initio characteristics including at least one member of the group consisting of formation energy of defects, migration energy of defects, entropy of defect formation, entropy of defect migration, defect concentration, and defect diffusivity.

14. The method of claim 8 , wherein in causing the plurality of ab initio atomic structure relaxation modules to iteratively transform the model of the atomic structure, the control module indicates to at least one of the first and second ab initio atomic structure relaxation modules a k-mesh resolution to use when conducting the conjugate gradient minimization.

15. The method of claim 8 , wherein the computer causing a first ab initio atomic structure relaxation module to transform the model, comprises the computer the computer causing the first ab initio atomic structure relaxation module to transform the model using a first k-mesh resolution,
and wherein the computer causing a second ab initio atomic structure relaxation module to transform the previously determined intermediate state of the model, comprises the computer causing the second ab initio atomic structure relaxation module to transform the previously determined intermediate state of the model using a second k-mesh resolution which is higher than the first k-mesh resolution.

16. The method of claim 15 , wherein the previously determined intermediate state of the model is the first intermediate state of the model.

17. The method of claim 15 , wherein the first k-mesh resolution has either a single gamma point in a Brillouin zone of the atomic structure or a 2×2×2 k-mesh in the Brillouin zone of the atomic structure.

18. A non-transitory computer readable medium having stored thereon a plurality of software code portions defining logic for simulating behavior of structures and materials at multiple scales with different modules, in an evaluation of such structures and materials for use in integrated circuit devices, comprising:
software code portions defining logic for a control module which controls transformations of an atomic structure model into a final state to determine a plurality of ab initio characteristics of the atomic structure as part of an evaluation of structures and materials for use in integrated circuit,
wherein the control module controls a plurality of ab initio atomic structure relaxation modules to iteratively transform the model of the

Assignees

• Synopsys Inc

Inventors

• Lee Kyuho
• Oh Yong-Seog
• Kumar Ashutosh
• Balasingam Pratheep

Classifications

• G06F30/367

  Design verification, e.g. using simulation, simulation program with integrated circuit emphasis [SPICE], direct methods or relaxation methods · CPC title

• G06F2119/18

  Manufacturability analysis or optimisation for manufacturability · CPC title

• G16C20/90

  Programming languages; Computing architectures; Database systems; Data warehousing · CPC title

• G06F2111/10

  Numerical modelling · CPC title

• G16C10/00 Primary

  Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like · CPC title