PENGEMBANGAN METODE LOCAL NEURAL-NETWORK KHON-SHAM EXCHANGE FUNCTIONAL PADA MOLEKUL
Development exchange functional Ex is generally based on a general strategy that is often referred to as Jacobs Ladder, where for increased accuracy of the function Ex involves KS orbitals and derivative of electron density with respect to space. Various functions of Ex with varying accuracy are...
Saved in:
| Main Author: | |
|---|---|
| Format: | Theses |
| Language: | Indonesia |
| Subjects: | |
| Online Access: | https://digilib.itb.ac.id/gdl/view/45119 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Institution: | Institut Teknologi Bandung |
| Language: | Indonesia |
| Summary: | Development exchange functional Ex is generally based on a general strategy
that is often referred to as Jacobs Ladder, where for increased accuracy of
the function Ex involves KS orbitals and derivative of electron density with
respect to space. Various functions of Ex with varying accuracy are widely
available today. But the continued development of these functions still faces
many obstacles. Although the ideal function of Ex is unknown, but from the
KS equation it is known that Ex is a function of the electron density of ?. Machine
learning (ML) is a popular method that is widely used in various areas
of science and can be found in various applications in the field of chemistry.
In this study we made a function model Ex using the artficial neural networks
(ANN) approach. The input used in ANN is ? which is obtained from the
wave function of the KS equation. In the calculation of energy atomization
(AE) with the LDA-ANN model the AE deviation value is 0.151 Hartree and
for LDA-HEG the deviation is 0.322 Hartree with deviation based on the experimental
results. |
|---|