Online PCA in Converging Self-consistent Field Equations
Authors: Xihan Li, Xiang Chen, Rasul Tutunov, Haitham Bou Ammar, Lei Wang, Jun Wang
NeurIPS 2023 | Conference PDF | Archive PDF | Plain Text | LLM Run Details
| Reproducibility Variable | Result | LLM Response |
|---|---|---|
| Research Type | Experimental | demonstrated its high convergence capacity with experiments on both synthesized and real electronic structure scenarios. |
| Researcher Affiliation | Collaboration | 1 University College London 2 Huawei Noah s Ark Lab 3 Huawei R&D U.K. 4 Institute of Physics, Chinese Academy of Sciences |
| Pseudocode | Yes | Algorithm 1 Adaptive Online SCF for solving Equation (8) in electronic structure calculation |
| Open Source Code | No | The paper does not explicitly state that its source code is available or provide a link to a repository for the described methodology. |
| Open Datasets | Yes | In this section, we perform extensive benchmarks on the QM9 dataset [31, 29], a diverse, large dataset to evaluate the capacity of converging Equation (8), the SCF equation in the scenario of electronic structure calculation. |
| Dataset Splits | No | The paper mentions using a sampled subset of the QM9 dataset, but does not provide specific details on how this data is split into training, validation, or test sets for reproduction. |
| Hardware Specification | No | The paper does not provide specific details regarding the hardware (e.g., GPU/CPU models, memory) used to run the experiments. |
| Software Dependencies | No | The paper mentions the use of 'Py SCF [32]', but does not provide a specific version number for this or any other software dependency used in the experiments. |
| Experiment Setup | Yes | Full Online SCF: Algorithm 1 without the adaptive mode switching mechanism. Online SCF is applied throughout the whole iteration process, with a learning rate of 10 2. To avoid the explosion of update interval It Σ when approaching to convergence, we simply set an upper limit of 10,000 for It Σ. Adaptive Online SCF: Algorithm 1 including the adaptive mode switching mechanism. Regular SCF is allow to kick in when the iteration process is close to convergence. Tcut-off and Tcut-off-inc are set to be 100 and 10 respectively. Ttabu is set to be 10. |