Quantum Monte Carlo Study of π-Bonded Transition Metal Organometallics: Neutral and Cationic Vanadium–Benzene and Cobalt–Benzene Half Sandwiches

2012 ◽  
Vol 9 (1) ◽  
pp. 390-400 ◽  
Author(s):  
L. Horváthová ◽  
M. Dubecký ◽  
L. Mitas ◽  
I. Štich
Keyword(s):  
Monte Carlo ◽  
Transition Metal ◽  
Quantum Monte Carlo ◽  
Monte Carlo Study

Quantum Monte Carlo study of porphyrin transition metal complexes

2008 ◽  
Vol 129 (8) ◽  
pp. 085103 ◽  
Author(s):  
Jun Koseki ◽  
Ryo Maezono ◽  
Masanori Tachikawa ◽  
M. D. Towler ◽  
R. J. Needs
Keyword(s):  
Monte Carlo ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Quantum Monte Carlo ◽  
Monte Carlo Study

THE DIFFUSION QUANTUM MONTE CARLO METHOD: DESIGNING TRIAL WAVE FUNCTIONS FOR NiO

2003 ◽  
Vol 17 (28) ◽  
pp. 5425-5434 ◽  
Author(s):  
R. J. NEEDS ◽  
M. D. TOWLER
Keyword(s):  
Monte Carlo ◽  
Wave Function ◽  
Monte Carlo Method ◽  
Transition Metal ◽  
Quantum Monte Carlo ◽  
Monte Carlo Study ◽  
Trial Wave Function ◽  
Wave Functions ◽  
Quantum Monte Carlo Method

A brief overview of the diffusion quantum Monte Carlo method is given. The importance of the trial wave function is emphasised and we discuss how to design satisfactory forms for transition metal monoxides. Some results of a diffusion quantum Monte Carlo study of NiO are reported.

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