TY - JOUR

T1 - Monte Carlo configuration generation computer program for the calculation of electronic states of atoms, molecules, and quantum dots

AU - Tong, Longyu

AU - Nolan, Michael

AU - Cheng, Tongwei

AU - Greer, J. C.

PY - 2000/9/1

Y1 - 2000/9/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0034274828&partnerID=8YFLogxK

U2 - 10.1016/S0010-4655(00)00119-3

DO - 10.1016/S0010-4655(00)00119-3

M3 - Article

AN - SCOPUS:0034274828

VL - 131

SP - 142

EP - 163

JO - Computer Physics Communications

JF - Computer Physics Communications

SN - 0010-4655

IS - 1

ER -