A method for optimizing tried wave functions in quantum Monte Carlo method has been found and used to calculate the energies of molecules, such as H_2, Li_2, H_3^+, H_3 and H_4. Good results were obtained.
Fixed samples are introduced in the quantum Monte Carlo method to reduce square devia-tions so as to convergently optimize the parameters of tried wave functions. The tried wavefunctions attained in this way have been...Fixed samples are introduced in the quantum Monte Carlo method to reduce square devia-tions so as to convergently optimize the parameters of tried wave functions. The tried wavefunctions attained in this way have been used to calculate energies of H_2, Li_2 and H_2O mole-cules. The results are satisfactory.展开更多
基金Project supported by the National Natural Science Foundation of China.
文摘A method for optimizing tried wave functions in quantum Monte Carlo method has been found and used to calculate the energies of molecules, such as H_2, Li_2, H_3^+, H_3 and H_4. Good results were obtained.
基金Project supported by the National Natural Science Foundation of China.
文摘Fixed samples are introduced in the quantum Monte Carlo method to reduce square devia-tions so as to convergently optimize the parameters of tried wave functions. The tried wavefunctions attained in this way have been used to calculate energies of H_2, Li_2 and H_2O mole-cules. The results are satisfactory.
