Per què és tan complicada, la Química Quàntica? Aquest és el títol d’un article d’en Jack Simons al JACS que acaba de ser publicat per l’American Chemical Society. És divertida una de les frases del resum:
The large number of methods (e.g., Hartree–Fock, density functional theory, configuration interaction, perturbation theory, coupled-clusters, equations of motion, Green’s functions, and more) and the multitude of atomic orbital basis sets often give rise to consternation and confusion.
No és pas cap article adreçat a la gent de química quàntica, sinó a la gent experimental:
I am not trying to explain things to quantum chemistry (QC) experts. Instead, I am attempting to address experimental colleagues who make use of QC to help interpret their data but who often ask “Why are there so many acronyms, different competing methods, all these different basis sets, and such confusing jargon in your field?”, “Why do my calculations take so long?”, and “What method should I use?”
L’autor conclou que
QC continues to undergo rapid growth in terms of the number of people using it, while growing computing power (e.g., GPUs, quantum computers, etc.) and new methods (e.g., machine learning, artificial intelligence, density matrix renormalization group, Monte-Carlo, etc.) promise to offer even more capability. In my opinion, these evolutions are likely to produce even greater “complications” than QC currently displays. However, I think scholars from the experimental and other theoretical chemistry communities will continue to be able to surmount such difficulties, even if they also continue to complain about them, even if only because of QC’s utility.
Em sembla que aquest article està destinat als experimentals… i també als teòrics, perquè a vegades hem de ser conscients (els teòrics) que no acabem de saber explicar als experimentals les limitacions i dificultats inherents a la formulació mecanoquàntica.
De passada, em sembla un bon resum de les possibilitats actuals de la química computacional, i un bon aplec de referències secundàries. Bona feina!
Nota: la imatge és l'”abstract gràfic” proporcionat pel JACS 🙂