Jastrow correlation factor for atoms, molecules, and solids

A form of Jastrow factor is introduced for use in quantum Monte Carlo simulations of finite and periodic systems. Test data are presented for atoms, molecules, and solids, including both all-electron and pseudopotential atoms. We demonstrate that our Jastrow factor is able to retrieve a large fraction of the correlation energy.

Figure 1

Local energy plotted against the position of an electron as it is moved along a straight line through another electron of the opposite spin in $\mathrm{Si}{\mathrm{H}}_4$. The dotted line indicates the location of the stationary electron.

Figure 2

Local energy plotted against the position of an electron as it is moved along a straight line through another electron of the same spin in $\mathrm{Si}{\mathrm{H}}_4$. The dotted line indicates the location of the stationary electron.