Self-optimizing diffusion quantum monte carlo calculation: The potential energy curve of C 2

Hong Xin Huang, Zi Yi Zhong, Ze Xing Cao

Research output: Contribution to journalArticlepeer-review

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 languageEnglish
Pages (from-to)302-306
Number of pages5
JournalJiegou Huaxue
Volume16
Issue number4
StatePublished - 1997
Externally publishedYes

Keywords

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

Fingerprint Dive into the research topics of 'Self-optimizing diffusion quantum monte carlo calculation: The potential energy curve of C <sub>2</sub>'. Together they form a unique fingerprint.

Cite this