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 1Σ 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 |
|---|---|
| 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