Ground state of asymmetric tops with DMRG: Water in one dimension
Bibliographic record
Abstract
We propose an approach to compute the ground state properties of collections of interacting asymmetric top molecules based on the density matrix renormalization group method. Linear chains of rigid water molecules of varying sizes and density are used to illustrate the method. A primitive computational basis of asymmetric top eigenstates with nuclear spin symmetry is used, and the many-body wave function is represented as a matrix product state. We introduce a singular value decomposition approach in order to represent general interaction potentials as matrix product operators. The method can be used to describe linear chains containing up to 50 water molecules. Properties such as the ground state energy, the von-Neumann entanglement entropy, and orientational correlation functions are computed. The effect of basis set truncation on the convergence of ground state properties is assessed. It is shown that specific intermolecular distance regions can be grouped by their von-Neumann entanglement entropy, which in turn can be associated with electric dipole-dipole alignment and hydrogen bond formation. Additionally, by assuming conservation of local spin states, we present our approach to be capable of calculating chains with different arrangements of the para and ortho spin isomers of water and demonstrate that for the water dimer.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
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 teacher head, 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".