Citation: Hong Xin HUANG, Zhen Hua ZHAO. Fixed-node Quantum Monte Carlo:A Novel Approach[J]. Chinese Chemical Letters, ;2002, 13(1): 55-58. shu

Fixed-node Quantum Monte Carlo:A Novel Approach

Department of Chemistry, Hunan Normal University, Changsha 410081

Received Date: 29 April 2001

Fund Project: This research work was supported by the National Natural Science Foundation of China (No.29773036) and Science Foundation of the Education Committee of Hunan.

In this paper, a novel method for fixed-node quantum Monte Carlo is given.We have derived an expansion of the eigenvalue of the energy for a system and proved that the value of the energy calculated using the traditional fixed-node quantum Monte Carlo method is only the zero order approximation of the eigenvalue of the energy.But when using our novel method, in the case of only increasing less computing amounts (<1%), we can obtain conveniently the first order approximation, second order approximation, and so on.We have calculated the values of the zero,first and second approximation (ε₀,ε₁ and ε₂) of the energies of 1¹A₁ state of CH₂, ¹A_g (C_4h, acet)state of C₈ and the ground-state of H₂O using this novel method.The results indicate that for 1¹A₁ state of CH₂, ¹A_g (C_4h, acet) state of C₈ and the ground-state of H₂O it needs only the second order approximation to obtain electronic correlation energy with over 97%.This demonstrates that this novel method is very excellent in both the computing accuracy and the amount of calculation required.
- Fixed-node,
- quantum Monte Carlo method,
- electronic correlation energy
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