Accurate prediction of higher-level electronic structure energies for large databases using neural networks, Hartree–Fock energies, and small subsets of the database

AbstractAn embedded molecular cluster model is used to study the electronic structure of cyclotrimethylene trinitramine(RDX) molecular crystal. In this model, a molecular cluster describing a local region of the crystal is treated in the Hartree-Fock approximation. The embedding lattice is represented by multipoles that are determined quantum-mechanically. Cluster-lattice orthogonality is achieved by transforming canonical orbitals to orbitals which are localized on individual molecular sites by means of a self-consistent localization potential. Results for the free molecule and the perfect crystal demonstrate the domination of three N-NO2 groups on intermolecular properties. For the defective crystal, results show a significant distortion in the electronic structure caused by local deformations in the lattice that may account for the formation of hot spots.

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GSA algorithm applied to electronic structure: Hartree-Fock-GSA method

International Journal of Quantum Chemistry ◽

10.1002/qua.20580 ◽

2005 ◽

Vol 103 (5) ◽

pp. 493-499 ◽

Cited By ~ 27

Author(s):

M. D. de Andrade ◽

K. C. Mundim ◽

L. A. C. Malbouisson

Keyword(s):

Electronic Structure ◽

Hartree Fock

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How to Predict Seawater Temperature for Sustainable Marine Aquaculture (Student Abstract)

Proceedings of the AAAI Conference on Artificial Intelligence ◽

10.1609/aaai.v34i10.7216 ◽

2020 ◽

Vol 34 (10) ◽

pp. 13887-13888

Author(s):

Masahito Okuno ◽

Takanobu Otsuka

Keyword(s):

Neural Networks ◽

Seawater Temperature ◽

Prediction Method ◽

Accurate Prediction ◽

Average Error ◽

Marine Aquaculture ◽

Global Demand ◽

Environment Control ◽

Marine Products ◽

Using Data

The increasing global demand for marine products has turned attention to marine aquaculture. In marine aquaculture, appropriate environment control is important for a stable supply. The influence of seawater temperature on this environment is significant and accurate prediction is therefore required. In this paper, we propose and describe the implementation of a seawater prediction method using data acquired from real aquaculture areas and neural networks. Our evaluation experiment showed that hourly next-day prediction has an average error of about 0.2 to 0.4 ◦C and daily prediction of up to one week has an average error of about 0.2 to 0.5 ◦C. This is enough to meet actual worker need, which is within 1 ◦C error, thus confirming that our seawater prediction method is suitable for actual sites.

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Crystal excitation: survey of many-electron Hartree-Fock calculations of self-trapped excitons in insulating crystals

Philosophical Transactions of the Royal Society of London Series A Physical and Engineering Sciences ◽

10.1098/rsta.1992.0096 ◽

1992 ◽

Vol 341 (1661) ◽

pp. 221-231 ◽

Cited By ~ 8

Keyword(s):

Electronic Structure ◽

Alkali Halides ◽

Oxide Materials ◽

Theoretical Methods ◽

Hartree Fock ◽

Cluster Calculations ◽

Quantum Cluster ◽

Similarities And Differences

To model successfully the diversity of electronic structure exhibited by excitons in alkali halides and in oxide materials, it is necessary to use a variety or combination of theoretical methods. In this review we restrict our discussion to the results of embedded quantum cluster calculations. By considering the results of such studies, it is possible to recognize the general similarities and differences in detail between the various exciton models in these materials.

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