## Abstract

In this paper we propose a novel diffusion quantum Monte Carlo algorithm , it is a self-optimizing and self-improving procedure. The method has been employed to calculate the potential energy curve of C _{2}. The total energies for the X ^{1}Σ _{g} ^{+} state of C _{2} were calculated at seven values of the bond length: 0. 106 , 0. 111 , 0. 124 , 0.132 , 0. 143 , 0. 159 and 0. 185 nm ; and a smooth potential energy curve was obtained , because when the self-optimizing technique is used , the statistical error decreases tremendously. The calculation results on the potential energy curve of C _{2} show that the self-optimizing diffusion quantum Monte Carlo method proposed in the present paper is successful.

Original language | English |
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Pages (from-to) | 302-306 |

Number of pages | 5 |

Journal | Jiegou Huaxue |

Volume | 16 |

Issue number | 4 |

State | Published - 1997 |

Externally published | Yes |

## Keywords

- Diffusion process
- Potential energy curve
- Quantum Monte Carlo method

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