Fig. 7 | Scientific Reports

Fig. 7

From: Multireference diffusion Monte Carlo reaches 2D materials

Fig. 7

Comparison of compactness of coefficients between SHDMC and sCI in the sCI:cc-pVQZ basis. The curves labeled sCI:cc-pVQZ and SHDMC-LA demonstrate the compactness of the sCI and SHDMC-LA wavefunctions, respectively, that is achieved by truncating these wavefunctions to contain the number of determinants indicated on the abscissa. The residual norm (ordinate) provides a way to measure the compactness of the sCI and SHDMC-LA wavefunctions.

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