Density Functional Theory: Past, present,... future?
Bibliographic record
Abstract
In little more than 20 years, the number of applications of the density functional (DF) formalism in chemistry and materials science has grown in astonishing fashion. The number of publications alone shows that DF calculations are a huge success story, and many younger colleagues are surprised to learn that the real breakthrough of density functional methods, particularly in chemistry, began only after 1990. This is indeed unexpected, because the origins are usually traced to the papers of Hohenberg, Kohn, and Sham more than a quarter of a century earlier. Olle Gunnarsson and I reviewed the DF formalism, its applications, and prospects for this journal as we saw them in 1989, and I argued shortly afterwards in Angewandte Chemie that combining such calculations with molecular dynamics should lead to an efficient way of finding molecular structures. Here I take that time (1990) as fixed point, review the development of density related methods back to the early years of quantum mechanics and follow their breakthrough after 1990. The two examples from biochemistry and materials science are among the many current applications that were simply beyond our dreams in 1990. I discuss the reasons why- after two decades of rapid expansion- some of the best-known practitioners in the field are concerned about its future.
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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) | 0.034 | 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".