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Li2 STO

Objectives

This tutorial shows how to run QMCPACK to perform VMC-optimization and DMC with a prepared input file for Li2

Main input xml

The molecular orbitals for a Li2 molecule are represented by Slater-type atomic orbitals. They are optimized by Umrigar et al, see JCP 99, 2865 (1993).

  • Li2.wfs.xml define a trial wavefunction
  • Li2.bs.xml main qmc input file
    • run optimization
    • vmc
    • warmup dmc : timestep=0.05
    • main dmc : timestep=0.01

Electrons and Ions

Trialwavefunction



Hamiltonian

Running this input file for VMC-DMC

Optimization of Jastrow

Two-body Jastrow

1D bspline with rcut=12 bohr.

<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
<correlation pairType="uu" speciesA="u" speciesB="u" size="8" rcut="12.0" cusp="-0.25">
<coefficients id="uu" type="Array"> 0.199175 0.0449776 0.0172974 0.00723406 0.0184583 0.03176 0.0185173 0.0198187</coefficients>
</correlation>
<correlation pairType="ud" speciesA="u" speciesB="d" size="8" rcut="12.0" cusp="-0.5">
<coefficients id="ud" type="Array"> 0.324139 0.145526 0.0636637 0.0411212 0.0272355 0.0178122 -0.00372468 0.00868363</coefficients>
</correlation>
</jastrow>


Analyzing data

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