Quantum Monte Carlo Determination of Electronic and Structural Properties of SinClusters (n≤20)

1995 ◽  
Vol 74 (8) ◽  
pp. 1323-1326 ◽  
Author(s):  
Jeffrey C. Grossman ◽  
Luboš Mitáš
Keyword(s):  
Monte Carlo ◽  
Structural Properties ◽  
Quantum Monte Carlo ◽  
Electronic And Structural Properties

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.

GROUND-STATE PROPERTIES OF SMALL 3He DROPS FROM QUANTUM MONTE CARLO SIMULATIONS

2007 ◽  
Vol 21 (13n14) ◽  
pp. 2124-2133
Author(s):  
ESTER SOLA ◽  
JOAQUIM CASULLERAS ◽  
JORDI BORONAT
Keyword(s):  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Monte Carlo Study ◽  
Maximum Value ◽  
The Stability ◽  
Quantum Monte Carlo Simulations ◽  
Fixed Node ◽  
Structure Properties

We present recent results from a diffusion Monte Carlo study of small 3 He drops in the limit of zero temperature. Using the same methodology than in previous calculations carried out for bulk 3 He , we have obtained accurate results for their energy and structure properties. A relevant concern of this analysis has been the determination of the stability threshold for self binding. Our results show that the smallest self-bound drop is formed by N = 30 atoms, with preferred orbitals for open shells corresponding to maximum value of the spin. The quality of the upper bound energies provided by the fixed node approximation is analyzed by performing released-node estimations for short released times. Possible improvements of the nodal surface by including BCS-like correlation functions are also discussed.

Quantum Monte Carlo determination of the lithium 22S→22Poscillator strength: Higher precision

1995 ◽  
Vol 51 (3) ◽  
pp. 2049-2052 ◽  
Author(s):  
R. N. Barnett ◽  
E. M. Johnson ◽  
W. A. Lester
Keyword(s):  
Monte Carlo ◽  
Quantum Monte Carlo

scholarly journals Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO

2005 ◽  
Vol 72 (1) ◽  
Author(s):  
D. Alfè ◽  
M. Alfredsson ◽  
J. Brodholt ◽  
M. J. Gillan ◽  
M. D. Towler ◽  
...  
Keyword(s):  
Phase Transition ◽  
Monte Carlo ◽  
Structural Properties ◽  
Quantum Monte Carlo ◽  
Monte Carlo Calculations ◽  
B2 Phase
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