Transferability of atomic energies from alchemical decomposition.
J Chem Phys
; 160(5)2024 Feb 07.
Article
em En
| MEDLINE
| ID: mdl-38341696
ABSTRACT
We study alchemical atomic energy partitioning as a method to estimate atomization energies from atomic contributions, which are defined in physically rigorous and general ways through the use of the uniform electron gas as a joint reference. We analyze quantitatively the relation between atomic energies and their local environment using a dataset of 1325 organic molecules. The atomic energies are transferable across various molecules, enabling the prediction of atomization energies with a mean absolute error of 23 kcal/mol, comparable to simple statistical estimates but potentially more robust given their grounding in the physics-based decomposition scheme. A comparative analysis with other decomposition methods highlights its sensitivity to electrostatic variations, underlining its potential as a representation of the environment as well as in studying processes like diffusion in solids characterized by significant electrostatic shifts.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Áustria
País de publicação:
Estados Unidos