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List of Tables

  1. Total energies in variational ($ E_{VMC}$ ) and diffusion ($ E_{DMC}$ ) Monte Carlo calculations; the percentages of correlation energy recovered in VMC ( $ E^{VMC}_c(\%)$ ) and DMC ( $ E^{DMC}_c(\%)$ ) have been evaluated using the ``exact'' ($ E_0$ ) and Hartree-Fock ($ E_{HF}$ ) energies from the references (1). Here ``exact'' means the ground state energy of the non relativistic infinite nuclear mass Hamiltonian. The energies are in Hartree.
  2. Bond lengths ($ R$ ) in atomic units; the subscript 0 refers to the ``exact'' results. For the water molecule $ R$ is the distance between O and H and $ \theta $ is the angle HOH (in deg), for $ CH_4$ $ R$ is the distance between C and H and $ \theta $ is the HCH angle.
  3. Binding energies in $ eV$ obtained by variational ( $ \Delta _{VMC}$ ) and diffusion ( $ \Delta _{DMC}$ ) Monte Carlo calculations; $ \Delta _0$ is the ``exact'' result for the non-relativistic infinite nuclear mass Hamiltonian. Also the percentages ( $ \Delta _{VMC}(\%)$ and $ \Delta _{DMC}(\%)$ ) of the total binding energies are reported.
  4. Binding energies in $ eV$ obtained by variational ( $ \Delta _{VMC}$ ) and diffusion ( $ \Delta _{DMC}$ ) Monte Carlo calculations with different trial wave functions for benzene. In order to calculate the binding energies yielded by the 2-body Jastrow we used the atomic energies reported in Ref. (2). The percentages ( $ \Delta _{VMC}(\%)$ and $ \Delta _{DMC}(\%)$ ) of the total binding energies are also reported.
  5. Bond lengths ($ r$ ) for the two lowest $ ^2 B_{2g}$ and $ ^2 B_{3g}$ states of the benzene radical cation. The angles $ \alpha $ are expressed in degrees, the lengths in $ a_0$ . The carbon sites are numerated from 1 to 6.
  6. Total energies for the $ ^2 B_{2g}$ and $ ^2 B_{3g}$ states of the benzene radical cation after the geometry relaxation. A comparison with a BLYP/6-31G* and SVWN/6-31G* all-electron calculation (Ref. (3)) is reported.
  7. Adiabatic ionization potential of the benzene molecule; our estimate is done for the $ ^2 B_{3g}$ relaxed geometries of the benzene radical cation, with an inclusion of the zero point motion correction between the $ ^2 B_{3g}$ state and the $ ^1 A_{1g}$ neutral molecule ground state, calculated in Ref. (4) at the B3LYP/6-31G* level.
  8. Total energies in variational ($ E_{VMC}$ ) and diffusion ($ E_{DMC}$ ) Monte Carlo calculations for 16 hydrogen atoms in a BCC lattice at Rs=1.31 and T=0 (i.e. frozen ion positions). The energies are in Hartree for atom.
  9. Pressure at different temperatures and densities. We report also the pressure obtained with Gasgun experiment (5), with Silvera-Goldman empirical potential model (6) and CEICM method (7) at $ \Gamma $ point. The pressure are in GPa.


Claudio Attaccalite 2005-11-07