Molecular Fragment Assignment for Accurate Low-Load Quantum Calculations
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Solution Overview
Problem
Existing quantum chemical calculation methods face challenges in reducing processing load while maintaining accuracy, particularly when dividing molecular structures into fragments for density matrix embedding theory (DMET), leading to increased workload and time for operators.
Innovation Solution
An information processing method that assigns atoms to fragments based on orbital count and proximity, using a fragment count and orbital information to divide molecular structures efficiently, allowing for quantum chemical calculations with DMET.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Productivity
If the structure of a molecule is divided into multiple fragments for quantum chemical calculation, then the processing load is reduced, but the accuracy of the calculation may deteriorate
Solution Approach 1:
The molecule structure is divided into multiple fragments based on orbital count criteria, allowing quantum chemical calculations to be performed on smaller, manageable segments rather than the entire molecule at once, thereby reducing processing load while maintaining calculation accuracy through systematic fragmentation
Solution Approach 2:
Different fragments are created with specific orbital count characteristics, where each fragment possesses localized electronic structure properties. This allows the calculation to focus computational resources on chemically significant regions while maintaining overall molecular accuracy
2Productivity
If atoms are assigned to fragments based on orbital count in descending order, then the assignment efficiency is improved, but the complexity of the assignment process increases
Solution Approach 1:
Atoms are sorted and assigned to fragments based on their orbital count parameter in descending order. This parameter-based sorting approach provides a systematic and efficient assignment mechanism that reduces manual intervention while maintaining chemical合理性 through orbital-centric criteria
3Speed
If the fragment count is increased to reduce processing requirements, then the calculation speed is improved, but the time required for fragment assignment increases
Solution Approach 1:
Atoms are pre-sorted by orbital count before fragment assignment begins. This preliminary sorting action establishes an efficient assignment sequence that accelerates the fragment creation process, allowing faster generation of fragments even when increasing the fragment count for parallel calculation
Data Source
AI summary
A recording medium stores therein an information processing program for causing a computer to execute a process including: obtaining a fragment count by which a structure of a molecule-under-analysis containing multiple atoms is divided, information specifying an orbital count for and coordinates of each of the atoms; based on the obtained information and coordinates, executing: assigning among the atoms, two or more atoms, a number thereof being equal to the obtained fragment count, the two or more atoms being assigned in descending order of the orbital count, respectively, to two or more fragments, a number thereof being equal to the obtained fragment count; assigning, with respect to each of the two or more fragments, an atom that of remaining atoms exclusive of the two or more atoms, is close in distance to another atom already assigned to the each of the two or more fragments; assigning the atoms to the two or more fragments; and outputting the two or more fragments to which the atoms are assigned.