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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Comentario sobre "Empujando las fronteras de las funcionales de densidad resolviendo el problema del electrón

Igor S Gerasimov¹, Timofey V Losev^2,3, Evgeny Yu Epifanov^2,4

¹Department of Chemistry, Kyungpook National University, Daegu 41566, South Korea.

Science (New York, N.Y.)

|August 4, 2022

Resumen

Este estudio cuestiona la exactitud de la densidad funcional DM21, entrenada en sistemas de carga y espín fraccionados. Los autores demuestran que el DM21

Área de la Ciencia:

Química computacional
La mecánica cuántica
Ciencias de los materiales

Sus antecedentes:

El funcional de densidad DM21 se desarrolló utilizando redes neuronales y se entrenó en sistemas de carga fraccionada (FC) y espín fraccionado (FS).
Kirkpatrick y otros. El DM21 exhibe una alta precisión para sistemas químicos fuertemente correlacionados.

Objetivo del estudio:

Evaluar críticamente las capacidades de generalización del funcional de densidad DM21.
Reevaluar la exactitud de DM21 para sistemas con una fuerte correlación.

Principales métodos:

Análisis del rendimiento de generalización de DM21.
Revisando los resultados publicados sobre la precisión de DM21 en los sistemas FC y FS.

Principales resultados:

La capacidad de DM21 para generalizar a sistemas fuertemente correlacionados no está respaldada por la evidencia publicada.
La precisión excepcional del DM21 requiere una investigación y validación adicionales.

Conclusiones:

El rendimiento de generalización de DM21 para sistemas fuertemente correlacionados necesita una reevaluación.
Los hallazgos desafían la solidez de las afirmaciones de precisión de DM21.

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