Perturbations in vibrational diatomic spectra: Factorization of the molecular wave function

2015 ◽  
Vol 142 (7) ◽  
pp. 074106 ◽  
Author(s):  
R. Lefebvre
Keyword(s):  
Wave Function ◽  
Molecular Wave Function

Analysis of the elastic scattering of 12C on 11B in the framework of the molecular wave function method

1975 ◽  
Vol 251 (2) ◽  
pp. 344-352 ◽  
Author(s):  
P. Dück ◽  
W. Treu ◽  
W. Galster ◽  
E. Haindl ◽  
F. Siller ◽  
...  
Keyword(s):  
Wave Function ◽  
Elastic Scattering ◽  
Function Method ◽  
Molecular Wave Function

Artificial Neural Networks Applied as Molecular Wave Function Solvers

2020 ◽  
Vol 16 (6) ◽  
pp. 3513-3529 ◽  
Author(s):  
Peng-Jian Yang ◽  
Mahito Sugiyama ◽  
Koji Tsuda ◽  
Takeshi Yanai
Keyword(s):  
Neural Networks ◽  
Wave Function ◽  
Artificial Neural Networks ◽  
Molecular Wave Function ◽  
Artificial Neural

scholarly journals Augmented Lagrangian Method for Optimizing Non-Orthogonal Orbitals

2020 ◽  
Author(s):  
Masato Sumita ◽  
Naruki Yoshikawa
Keyword(s):  
Wave Function ◽  
Potential Energy Surfaces ◽  
Augmented Lagrangian ◽  
State Energy ◽  
Augmented Lagrangian Method ◽  
Lagrangian Method ◽  
Spin Coupling ◽  
Structure Theory ◽  
Coupling Coefficients ◽  
Molecular Wave Function

<p>We applied augmented Lagrangian method to optimize molecular wave function based on non-orthogonal orbitals (Spin coupled wave function; SCWF) for its grand-state energy. </p><p>In contrast to the orthogonal-orbital-based electronic structure theory, SCWF includes spin eigenfunctions to satisfy the eigen states as the operator </p><p>of the square of the spin. </p><p>To obtain the ground-state energy of SCWF, therefore, it is necessary to optimize the orbital and the spin-coupling coefficients simultaneously. </p><p>In this study, the spin-coupling and the orbital coefficients are optimized with the augmented Lagrangian method under the constrain of normality of the wave function.</p><p>We employed this SCWF method to compute dissociative potential energy surfaces (PESs) of H<sub>2</sub>, H<sub>2</sub><sup>-</sup>, He<sub>2</sub><sup>+</sup>, and HLi. The obtained PESs by the SCWF method are close to these by full configuration interaction theory. These results indicate that the augmented Lagrangian method is effective to optimize SCWF.</p>

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