화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.112, No.10, 2074-2076, 2008
Quantum Monte Carlo for 3d transition-metal atoms
The domain Green's function Monte Carlo method has been used to calculate the ground-state energy of the atoms Sc through Zn. The fixed node approximation with single-configuration explicitly correlated wave functions is used. A comparison with variational Monte Carlo energies is carried out. The quality of the ground-state energies reported here is similar to that achieved for few-electron atoms using similar techniques.