DEVELOPMENT OF LOCAL NEURAL-NETWORK KHON-SHAM EXCHANGE FUNCTIONAL METHODS IN MOLECULES
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 w...
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id-itb.:331622019-01-16T09:16:13ZDEVELOPMENT OF LOCAL NEURAL-NETWORK KHON-SHAM EXCHANGE FUNCTIONAL METHODS IN MOLECULES Danu Wijaya, Agung Kimia fisik Indonesia Theses KS orbitals, Exchange Functional, Jacobs Ladder, Machine learning INSTITUT TEKNOLOGI BANDUNG https://digilib.itb.ac.id/gdl/view/33162 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 ?. Ma chine learning (ML) is a popular method that is widely used in various areas of science and can be found in various applications in the ?eld of chemistry. In this study we made a function model Ex using the art?cial 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 ex perimental results. text |
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Kimia fisik Danu Wijaya, Agung DEVELOPMENT OF LOCAL NEURAL-NETWORK KHON-SHAM EXCHANGE FUNCTIONAL METHODS IN MOLECULES |
| description |
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 ?. Ma
chine learning (ML) is a popular method that is widely used in various areas
of science and can be found in various applications in the ?eld of chemistry.
In this study we made a function model Ex using the art?cial 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 ex
perimental results.
|
| format |
Theses |
| author |
Danu Wijaya, Agung |
| author_facet |
Danu Wijaya, Agung |
| author_sort |
Danu Wijaya, Agung |
| title |
DEVELOPMENT OF LOCAL NEURAL-NETWORK KHON-SHAM EXCHANGE FUNCTIONAL METHODS IN MOLECULES |
| title_short |
DEVELOPMENT OF LOCAL NEURAL-NETWORK KHON-SHAM EXCHANGE FUNCTIONAL METHODS IN MOLECULES |
| title_full |
DEVELOPMENT OF LOCAL NEURAL-NETWORK KHON-SHAM EXCHANGE FUNCTIONAL METHODS IN MOLECULES |
| title_fullStr |
DEVELOPMENT OF LOCAL NEURAL-NETWORK KHON-SHAM EXCHANGE FUNCTIONAL METHODS IN MOLECULES |
| title_full_unstemmed |
DEVELOPMENT OF LOCAL NEURAL-NETWORK KHON-SHAM EXCHANGE FUNCTIONAL METHODS IN MOLECULES |
| title_sort |
development of local neural-network khon-sham exchange functional methods in molecules |
| url |
https://digilib.itb.ac.id/gdl/view/33162 |
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