scholarly journals Quantum Monte Carlo Facing the Hartree-Fock Symmetry Dilemma: The Case of Hydrogen Rings

2012 ◽  
pp. 53-63 ◽  
Author(s):  
Peter Reinhardt ◽  
Julien Toulouse ◽  
Roland Assaraf ◽  
C. J. Umrigar ◽  
Philip E. Hoggan
Keyword(s):  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Hartree Fock

scholarly journals Determinação de Constantes Espectroscópicas Rovibracionais via Monte Carlo Quântico

2020 ◽  
Author(s):  
Cassius M. C. Carvalho ◽  
Ricardo Gargano ◽  
José Roberto S. Politi ◽  
João B. L. Martins
Keyword(s):  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Spectroscopic Properties ◽  
Spectroscopic Constants ◽  
Discrete Variable ◽  
Discrete Variable Representation ◽  
Hartree Fock ◽  
Diatomic Systems ◽  
Variable Representation

This work evaluated the efficiency of the Diffusion quantum Monte Carlo (DMC) method in determining potential energy curves (PECs) for diatomic systems. This evaluation was performed by determining rovibrational spectroscopic constants from PECs obtained for the HeH+ and LiH systems. The trial wave functions used are derived from the Hartree-Fock and MCSCF methods. The method used to calculate the spectroscopic constants was the Discrete Variable Representation (DVR) method. Thus, the PECs generated from the DMC produced the best results, being very close to the experimental results. Thus, the DMC method proved to be more efficient than the other methods used (MCSCF and CCSD(T)). The results obtained in this study indicate that the DMC-DVR methodology has a great potential to become a reference in the determination of spectroscopic properties.

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