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A self-consistent method for the generation of configuration interaction coefficients using variational Monte Carlo
 

Summary: A self-consistent method for the generation of configuration
interaction coefficients using variational Monte Carlo
KEVIN E. RILEY* and JAMES B. ANDERSONy
Department of Chemistry, 152 Davey Laboratory, The Pennsylvania State University,
University Park, Pennsylvania 16802, USA
(Received 5 August 2003; accepted 14 August 2003)
We have developed a new method for calculating configuration interaction coefficients for trial
wavefunctions used in quantum Monte Carlo calculations of molecular structure. These
numerical calculations can be carried out with optimized Jastrow functions included in the
wavefunction. These calculations produce coefficients different from those obtained through
methods using analytical integration without the Jastrow functions and lead to more accurate
trial wavefunctions. We tested the method on the beryllium atom and found that the VMC
energy obtained with improved coefficients (14:6615 hartrees) was 0.9 millihartrees lower than
the energy obtained using coefficients from analytical calculations (14:6606 hartrees). This
energy difference corresponds to about 1% of the correlation energy.
Variational Monte Carlo (VMC) has emerged as a
powerful tool of the quantum chemist because it allows
one to use extremely flexible wavefunctions to calculate
atomic and molecular properties [1, 2]. The VMC
method is a numerical integration technique and, thus,

  

Source: Anderson, James B. - Department of Chemistry, Pennsylvania State University

 

Collections: Chemistry