Local Second Order Moller-Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: A Distributed Memory Implementation
Bibliographic record
Abstract
In order to alleviate the computational burden associated with superlinear compute scalings with molecular size in electron correlation methods, researchers have developed local correlation methods that wisely treat relatively small contributions as zeros but still yield accurate energy approximation. Such local correlation techniques can also be combined with parallel computing resources to obtain further efficiency and scalability. This work focuses on the distributed memory parallel implementation of a local correlation method for second order Mo̷ller-Plesset (MP2) theory. This method also only has a single threshold to control the dropping of terms and accuracy of different computing kernels in the algorithm. The process partitioning strategy and distributed parallel implementation with the message passing interface (MPI) are discussed. In particular, the algorithm relies on a fixed sparsity pattern matrix multiplication and a corresponding distributed conjugate gradient solver, which exhibits almost linear scaling in both strong and weak scaling analyses. Numerical experiments on a range of molecules, including linear chains and molecules with 2 and 3-dimensional characters, are reported. For example, with only 32 MPI ranks, this MP2 implementation can calculate the correlation energy of vancomycin in def2-TZVP basis within 0.003% accuracy (10 –6.5 threshold) in half an hour, where the same problem is unfeasible to solve with sequential or pure shared memory implementations.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.003 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.005 | 0.001 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".