Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations

2012 ◽  
Vol 14 (19) ◽  
pp. 6672 ◽  
Author(s):  
Ove Christiansen
Keyword(s):  
Wave Function ◽  
Vibrational Structure ◽  
Structure Theory ◽  
New Developments ◽  
Vibrational Wave Function

Calculation of the vibrational wave function of polyatomic molecules

2000 ◽  
Vol 112 (6) ◽  
pp. 2655-2667 ◽  
Author(s):  
Per-Olof Åstrand ◽  
Kenneth Ruud ◽  
Peter R. Taylor
Keyword(s):  
Wave Function ◽  
Polyatomic Molecules ◽  
Vibrational Wave Function

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>

Development of anharmonic vibrational structure theory using backflow transformation

2021 ◽  
pp. 139263
Author(s):  
Kiriko Ishii ◽  
Tomomi Shimazaki ◽  
Masanori Tachikawa ◽  
Yukiumi Kita
Keyword(s):  
Vibrational Structure ◽  
Structure Theory

Prospect of Retrieving Vibrational Wave Function by Single-Object Scattering Sampling

2013 ◽  
Vol 4 (19) ◽  
pp. 3345-3350 ◽  
Author(s):  
Hosung Ki ◽  
Kyung Hwan Kim ◽  
Jeongho Kim ◽  
Jae Hyuk Lee ◽  
Joonghan Kim ◽  
...  
Keyword(s):  
Wave Function ◽  
Single Object ◽  
Vibrational Wave Function ◽  
Object Scattering

scholarly journals Spatial Imaging of theH2+Vibrational Wave Function at the Quantum Limit

2012 ◽  
Vol 108 (7) ◽  
Author(s):  
L. Ph. H. Schmidt ◽  
T. Jahnke ◽  
A. Czasch ◽  
M. Schöffler ◽  
H. Schmidt-Böcking ◽  
...  
Keyword(s):  
Wave Function ◽  
Quantum Limit ◽  
Vibrational Wave Function

scholarly journals Density matrices and iterative natural modals in vibrational structure theory

2016 ◽  
Vol 115 (1-2) ◽  
pp. 228-240 ◽  
Author(s):  
Giovanni Battocchio ◽  
Niels Kristian Madsen ◽  
Ove Christiansen
Keyword(s):  
Vibrational Structure ◽  
Structure Theory ◽  
Density Matrices
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