Constructing and representing exchange–correlation holes through artificial neural networks
| Autor: | Pierre-Olivier Roy, Etienne Cuierrier, Matthias Ernzerhof |
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| Rok vydání: | 2021 |
| Předmět: |
010304 chemical physics
Artificial neural network Computer science General Physics and Astronomy Charge (physics) Construct (python library) 01 natural sciences Set (abstract data type) Correlation 0103 physical sciences Applied mathematics Density functional theory Physical and Theoretical Chemistry 010306 general physics Focus (optics) Energy (signal processing) |
| Zdroj: | The Journal of Chemical Physics. 155:174121 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/5.0062940 |
| Popis: | One strategy to construct approximations to the exchange–correlation (XC) energy EXC of Kohn–Sham density functional theory relies on physical constraints satisfied by the XC hole ρXC(r, u). In the XC hole, the reference charge is located at r and u is the electron–electron separation. With mathematical intuition, a given set of physical constraints can be expressed in a formula, yielding an approximation to ρXC(r, u) and the corresponding EXC. Here, we adapt machine learning algorithms to partially automate the construction of X and XC holes. While machine learning usually relies on finding patterns in datasets and does not require physical insight, we focus entirely on the latter and develop a tool (ExMachina), consisting of the basic equations and their implementation, for the machine generation of approximations. To illustrate ExMachina, we apply it to calculate various model holes and show how to go beyond existing approximations. |
| Databáze: | OpenAIRE |
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