Monte Carlo configuration generation computer program for the calculation of electronic states of atoms, molecules, and quantum dots

Longyu Tong, Michael Nolan, Tongwei Cheng, J. C. Greer

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

The program mcci (Monte Carlo configuration interaction) is a simple to use and efficient means for performing configuration interaction (CI) calculations. As with all forms of CI, the basic problem is how to select new configurations for the expansion of the wavefunction and this is the issue addressed by mcci. The mcci program selects configurations through a Monte Carlo generation procedure and then iteratively refines the wavefunction. As a consequence, a compact CI vector results as opposed to traditional approaches such as excitation truncation. The program has been applied to the study of the ground state correlation energy of small molecules, to molecular dissociation problems, and to the calculation of the excited state spectra of atoms. The code performs well on single workstations or PCs and its use on parallel computers is discussed.

Original languageEnglish
Pages (from-to)142-163
Number of pages22
JournalComputer Physics Communications
Volume131
Issue number1
DOIs
Publication statusPublished - 1 Sep 2000

Fingerprint Dive into the research topics of 'Monte Carlo configuration generation computer program for the calculation of electronic states of atoms, molecules, and quantum dots'. Together they form a unique fingerprint.

  • Cite this