التفاصيل البيبلوغرافية
| العنوان: |
Transferability of atomic energies from alchemical decomposition. |
| المؤلفون: |
Sahre, Michael J., von Rudorff, Guido Falk, Marquetand, Philipp, von Lilienfeld, O. Anatole |
| المصدر: |
Journal of Chemical Physics; 2/7/2024, Vol. 160 Issue 5, p1-12, 12p |
| مصطلحات موضوعية: |
NUCLEAR energy, KIRKENDALL effect, DECOMPOSITION method, ATOMIZATION, ELECTRON gas |
| مستخلص: |
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. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
