DETAILED ACTION
Status of Application
This action is a Non-Final Rejection. This action is in response to the application filed on July 13, 2023.
Claims 1-8 are pending and rejected.
The present application, filed on or after March 16, 2013, is being examined under the first inventor to file provisions of the AIA . In the event the determination of the status of the application as subject to AIA 35 U.S.C. 102 and 103 (or as subject to pre-AIA 35 U.S.C. 102 and 103) is incorrect, any correction of the statutory basis for the rejection will not be considered a new ground of rejection if the prior art relied upon, and the rationale supporting the rejection, would be the same under either status.
Information Disclosure Statement
The information disclosure statement (IDS) submitted on July 13, 2023 has been considered by the examiner.
Claim Rejections - 35 USC § 112(b)
The following is a quotation 35 U.S.C. 112(b):
(b) CONCLUSION.—The specification shall conclude with one or more claims particularly pointing out and distinctly claiming the subject matter which the inventor or a joint inventor regards as the invention.
The following is a quotation of 35 U.S.C. 112 (pre-AIA ), second paragraph:
The specification shall conclude with one or more claims particularly pointing out and distinctly claiming the subject matter which the applicant regards as his invention.
Claims 3 and 6 are rejected under 35 U.S.C. 112(b) or 35 U.S.C. 112 (pre-AIA ), second paragraph, as being indefinite for failing to particularly point out and distinctly claim the subject matter which the inventor or a joint inventor, or for pre-AIA the applicant regards as the invention.
Claim 3 recites “executing the electron density calculation at the (N+2)-th time.” There is a lack of antecedent basis for “the electron density calculation. For example, claim 1 recites “a first electron density calculation and “a second electron density calculation.” Claim 2 recites “electron density calculations.” However, there is no prior recitation of “an electron density calculation.”
Claim 6 recites “calculating a predetermined physical quantity of the substance based on a density functional theory, by applying the output second cutoff energy.” It is unclear how this limitation is to be interpreted. For example, “predetermined,” as recited in this claim, is a relative term because it is unclear what with respect to the physical quantity is “predetermined.” For example, one way to interpret this claim is that the physical quantity is calculated even though it is already predetermined. It is not clear how this is possible. The manner in which it is “predetermined” should be clarified.
The claims were interpreted as best understood.
Claim Rejections - 35 USC § 101
35 U.S.C. § 101 reads as follows:
Whoever invents or discovers any new and useful process, machine, manufacture, or composition of matter, or any new and useful improvement thereof, may obtain a patent therefor, subject to the conditions and requirements of this title.
Claims 1-8 are rejected under 35 U.S.C. § 101 as being directed to non-statutory subject matter because the claimed invention is directed to an abstract idea without significantly more.
Step 1: Does the Claim Fall within a Statutory Category? (see MPEP 2106.03)
Yes, with respect to claims 1-6, which recite a non-transitory computer readable recording medium and, therefore, are directed to the statutory class of manufacture.
Yes, with respect to claim 7, which recites a method and, therefore, is directed to the statutory class of process.
Yes, with respect to claim 8, which recites a system and, therefore, is directed to the statutory class of machine or manufacture.
Step 2A, Prong One: Is a Judicial Exception Recited? (see MPEP 2106.04(a))
The following claims identify the limitations that recite the abstract idea in regular text and that recite additional elements in bold:
1. A non-transitory computer-readable recording medium storing a program for causing a computer to execute a process, the process comprising:
in repeat calculation of electron density of a substance by a self-consistent field method that uses a specific number of wave functions according to cutoff energy, executing a second electron density calculation at an (N+1)-th time (N is an integer greater than or equal to 1) by applying second cutoff energy of a value smaller than first cutoff energy applied to a first electron density calculation at an N-th time;
determining whether the electron density obtained by the second electron density calculation at the (N+1)-th time satisfies a predetermined condition; and
outputting the value of the second cutoff energy in a case where the condition is not satisfied.
2. The non-transitory computer-readable recording medium according to claim 1, the process further comprising:
executing electron density calculations at an (N+2)-th time and thereafter, by applying the second cutoff energy in the case where the condition is not satisfied.
3. The non-transitory computer-readable recording medium according to claim 2, the process further comprising:
executing the electron density calculation at the (N+2)-th time, by applying third cutoff energy obtained by reducing a predetermined value from the second cutoff energy in a case where the condition is satisfied.
4. The non-transitory computer-readable recording medium according to claim 1, the process further comprising:
calculating a difference change rate of the electron density based on first difference.sub.n and a second difference, each of the first difference.sub.n indicating a difference between the electron density set at start of calculation and the electron density obtained as a calculation result in each electron density calculation up to the N-th time, the second difference indicating a difference between the electron density set at start of calculation in the second electron density calculation at the (N+1)-th time and the electron density obtained as a calculation result thereof; and
determining whether the condition is satisfied based on the difference change rate.
5. The non-transitory computer-readable recording medium according to claim 4, the process further comprising:
calculating a difference between a representative value of the first difference.sub.n for respective electron density calculations up to the N-th time and the second difference as the difference change rate; and
determining that the condition is not satisfied in a case where the difference change rate is equal to or less than a predetermined threshold.
6. The non-transitory computer-readable recording medium according to claim 1, the process further comprising:
calculating a predetermined physical quantity of the substance based on a density functional theory, by applying the output second cutoff energy.
7. A cutoff energy determination method, comprising:
in repeat calculation of electron density of a substance by a self-consistent field method that uses a specific number of wave functions according to cutoff energy, executing by a computer a second electron density calculation at an (N+1)-th time (N is an integer greater than or equal to 1) by applying second cutoff energy of a value smaller than first cutoff energy applied to a first electron density calculation at an N-th time;
determining whether the electron density obtained by the second electron density calculation at the (N+1)-th time satisfies a predetermined condition; and
outputting the value of the second cutoff energy in a case where the condition is not satisfied.
8. An information processing device, comprising:
a memory; and
a processor coupled to the memory and the processor configured to:
in repeat calculation of electron density of a substance by a self-consistent field method that uses a specific number of wave functions according to cutoff energy, execute a second electron density calculation at an (N+1)-th time (N is an integer greater than or equal to 1) by applying second cutoff energy of a value smaller than first cutoff energy applied to a first electron density calculation at an N-th time;
determine whether the electron density obtained by the second electron density calculation at the (N+1)-th time satisfies a predetermined condition; and
output the value of the second cutoff energy in a case where the condition is not satisfied.
Yes. But for the recited additional elements as shown above in bold, the remaining limitations of the claims recite a calculation for determining a cutoff energy. This is an abstract idea, specifically mathematical calculations within the grouping of mathematical concepts. Thus, the claims recite an abstract idea.
Step 2A, Prong Two: Is the Abstract Idea Integrated into a Practical Application? (see MPEP 2106.04(d))
No. The claims as a whole (with the exception of claim 7, which does not recite any technology) merely use a computer as a tool to perform the abstract idea. The computing components (i.e., additional elements that are in bold above) are recited at a high level of generality and are merely invoked as a tool to implement the steps. For example, only a programmed general purpose computing device is needed to implement the claimed process. Simply implementing the abstract idea on a generic computer is not a practical application of the abstract idea. Furthermore, the abstract idea is merely being linked to a particular technological environment, i.e., a computing environment. Performing mathematical calculations within a computing environment to execute the abstract idea, even when limiting the use of the abstract idea to this environment, does not integrate the exception into a practical application or add significantly more. Additionally, there is no improvement to the functioning of a computer or technology. Therefore, the abstract idea is not integrated into a practical application.
Step 2B: Does the Claim Provide an Inventive Concept? (see MPEP 2106.05)
No. As discussed with respect to Step 2A, Prong 2, the additional elements in the claims, both individually and in combination, amount to no more than tools to perform the abstract idea. Merely performing the abstract idea using a computer cannot provide an inventive concept. Therefore, the claims do not provide an inventive concept.
As such, the claims are not patent eligible.
Claim Rejections - 35 USC § 103
The following is a quotation of 35 U.S.C. 103 which forms the basis for all obviousness rejections set forth in this Office action:
A patent for a claimed invention may not be obtained, notwithstanding that the claimed invention is not identically disclosed as set forth in section 102, if the differences between the claimed invention and the prior art are such that the claimed invention as a whole would have been obvious before the effective filing date of the claimed invention to a person having ordinary skill in the art to which the claimed invention pertains. Patentability shall not be negated by the manner in which the invention was made.
Claims 1-8 are rejected under 35 U.S.C. 103 as being unpatentable over Choudhary, Kamal and Tavazza, Francesca. “Convergence and Machine Learning Predictions of Monkhorst-Pack K-Points and Plane-Wave Cut-Off in High-Throughput DFT Calculations,” Computational Materials Science, Volume 161, 2019, Pages 300-308, ISSN 0927-0256, https://doi.org/10.1016/j.commatsci.2019.02.006.
Claim 1:
Choudhary teaches:
in repeat calculation of electron density of a substance by a self-consistent field method that uses a specific number of wave functions according to cutoff energy, executing a second electron density calculation at an (N+1)-th time (N is an integer greater than or equal to 1) by applying second cutoff energy …than first cutoff energy applied to a first electron density calculation at an N-th time (see at least Choudhary, page 300 (“The total energy of the system is the most important output of a DFT calculation, and it is obtained by numerically integrating the Hamiltonian over the Brillouin zone. The k-points are a generic way to discretize such an integral. The quality of the results heavily depends on the number of these points on the mesh-grid as well as the method generation the mesh-grid itself used in such integrations [10,11]. The number of points can be arbitrarily increased to increase the precision of calculations [12]. However, the higher the number of irreducible k-points, the higher the computational cost is. Therefore, finding the optimum number of k-points to determine the total energy within a specified tolerance (i.e., ‘converging’ on the k-point mesh) is extremely important.”)).
determining whether the electron density obtained by the second electron density calculation at the (N+1)-th time satisfies a predetermined condition; and (see at least Choudhary, page 300 (The disclosed “specified tolerance” is the claimed “predetermined condition.”)).
outputting the value of the second cutoff energy in a case where the condition is not satisfied (see at least Choudhary, page 300 (“Therefore, finding the optimum number of k-points to determine the total energy within a specified tolerance (i.e., ‘converging’ on the k-point mesh) is extremely important.”)).
Choudhary does not explicitly teach:
[by applying second cutoff energy] of a value smaller.
Choudhary instead teaches:
“The number of points can be arbitrarily increased to increase the precision of calculations.” See page 300.
However, it would have been prima facie obvious to one having ordinary kill in the art before the effective filing date of the claimed invention to decrease the number the k-points instead of increasing them in order to find the optimum number of k-points for having the total energy within a specified tolerance. For example, it would be obvious to decrease the number of k-points when they are currently too high, just as it is obvious to increase the number of k-points when they are currently too low. Either increasing or decreasing them, based on which option leads to a more optimum number of k-points, would be obvious. One of ordinary skill in the art would have been motivated to incorporate this feature for the purpose of getting the total energy within a specified tolerance.
Claim 2:
Choudhary further teaches:
executing electron density calculations at an (N+2)-th time and thereafter, by applying the second cutoff energy in the case where the condition is not satisfied (see at least Choudhary, page 300 (The calculation continues until the optimum number of k-points is determined.)).
Claim 3:
Choudhary further teaches:
executing the electron density calculation at the (N+2)-th time, by applying third cutoff energy obtained by reducing a predetermined value from the second cutoff energy in a case where the condition is satisfied (see at least Choudhary, page 300 (The calculation continues until the optimum number of k-points is determined.)).
Claim 4:
Choudhary further teaches:
calculating a difference change rate of the electron density based on first difference.sub.n and a second difference, each of the first difference.sub.n indicating a difference between the electron density set at start of calculation and the electron density obtained as a calculation result in each electron density calculation up to the N-th time, the second difference indicating a difference between the electron density set at start of calculation in the second electron density calculation at the (N+1)-th time and the electron density obtained as a calculation result thereof; and determining whether the condition is satisfied based on the difference change rate (see at least Choudhary, page 302 (“After the difference in energy between two consecutive k-points length parameters is smaller than the tolerance, we check 5 extra points to determine if the convergence was achieved in energy.”)).
Claim 5:
Choudhary further teaches:
calculating a difference between a representative value of the first difference.sub.n for respective electron density calculations up to the N-th time and the second difference as the difference change rate; and determining that the condition is not satisfied in a case where the difference change rate is equal to or less than a predetermined threshold (see at least Choudhary, page 302 (“After the difference in energy between two consecutive k-points length parameters is smaller than the tolerance, we check 5 extra points to determine if the convergence was achieved in energy.”)).
Claim 6:
Choudhary further teaches:
calculating a predetermined physical quantity of the substance based on a density functional theory, by applying the output second cutoff energy (see at least Choudhary, page 300 (density function theory); page 303 (physical quantities of materials)).
Claim 7:
Claim 7 is rejected using the same rationale that was used for the rejection of claim 1.
Claim 8:
Claim 8 is rejected using the same rationale that was used for the rejection of claim 1.
Relevant Prior Art
The following references are relevant to Applicant’s invention:
Wakasugi et al., U.S. Patent Application Publication Number 2021/0110307 A1. This reference teaches an electron density estimation method.
Kang et al., U.S. Patent Application Publication Number 2025/0315706 A1. This reference teaches a method for calculating electronic structure of materials by using quantum computing.
Email Communications
Per MPEP 502.03, Applicant may authorize email communications by filing Form PTO/SB/439, available at https://www.uspto.gov/sites/default/files/documents/sb0439.pdf, via the USPTO patent electronic filing system.
Conclusion
Any inquiry concerning this communication or earlier communications from the examiner should be directed to ELIZABETH H ROSEN whose telephone number is (571) 270-1850 and email address is elizabeth.rosen@uspto.gov. The examiner can normally be reached Monday - Friday, 10 AM ET - 7 PM ET.
Examiner interviews are available via telephone, in-person, and video conferencing using a USPTO supplied web-based collaboration tool. To schedule an interview, applicant is encouraged to use the USPTO Automated Interview Request (AIR) at http://www.uspto.gov/interviewpractice.
If attempts to reach the examiner by telephone are unsuccessful, the examiner’s supervisor, Michael Anderson, can be reached at 571-270-0508. The fax phone number for the organization where this application or proceeding is assigned is 571-273-8300.
Information regarding the status of published or unpublished applications may be obtained from Patent Center. Unpublished application information in Patent Center is available to registered users. To file and manage patent submissions in Patent Center, visit: https://patentcenter.uspto.gov. Visit https://www.uspto.gov/patents/apply/patent-center for more information about Patent Center and https://www.uspto.gov/patents/docx for information about filing in DOCX format. For additional questions, contact the Electronic Business Center (EBC) at 866-217-9197 (toll-free). If you would like assistance from a USPTO Customer Service Representative, call 800-786-9199 (IN USA OR CANADA) or 571-272-1000.
/ELIZABETH H ROSEN/Primary Examiner, 3693
Prosecution Insights