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Variational transcorrelated method
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DOI：10.1063/1.3505037.png)
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Abstract
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We propose a new approach to the use of Jastrow ansatz in the calculation of electron correlations, based on a modification of the transcorrelated method of Boys and Handy [Proc. R. Soc. London, Ser. A 309, 209 (1969)]. In this new method, the original transcorrelated orbital equation is replaced with a general variational equation for the reference wave function, whereas the equation for the correlation factor remains the same. The method can be applied to a single determinant Jastrow ansatz as well as to a multideterminant one. For the single determinant ansatz, we obtain a Hartree-Fock type self-consistent equation for the optimization of orbitals, and for the multideterminant ansatz we have tested a CI type equation. We apply the new method in calculations of the C(2) molecule and compare the results with those of variational quantum Monte Carlo calculations. (C) 2010 American Institute of Physics. [doi:10.1063/1.3505037]
Keywords:
QUANTUM MONTE-CARLO
FULL ELECTRONIC CORRELATION
WAVE-FUNCTIONS
NUMERICAL-INTEGRATION
MOLECULAR INTEGRALS
ENERGIES
WAVEFUNCTIONS
SYSTEMS
ATOMS
GAS
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