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There are currently three types of pseudopotential available for each
of the atoms H to Ba and Lu to Hg: a Dirac-Fock Average Relativistic
Effective Potential (AREP) with small core
radii*, a Hartree-Fock
pseudopotential generated with small core radii, and an AREP generated
with larger core radii. The pseudopotentials
are designed for use with methods in which the non-relativistic
Schrödinger equation is solved. Solving the Schrödinger
equation with Dirac-Fock AREP pseudopotentials will result in the
inclusion of scalar relativistic effects (spin-orbit potentials are
also included in the table, and when these are included the
calculations will also include spin-orbit effects). For most purposes
Dirac-Fock AREPs are to be preferred because they contain important
relativistic effects, but we also provide Hartree-Fock
pseudopotentials, which may be useful in some circumstances.
The pseudopotentials have s, p, and
d angular momentum channels. The pseudopotentials are finite
at the origin, which is very important for QMC applications and may
also be advantageous in other methods. We envisage the small core
Dirac-Fock and Hartree-Fock pseudopotentials being used with localized
basis sets such as Gaussian functions. These pseudopotentials are
given tabulated on a grid, and as
fits to Gaussian basis sets
for use with various quantum chemistry packages. The large core
(or "Softer") Dirac-Fock pseudopotentials are designed for use with
plane-wave basis sets.
The larger core radii improve convergence with the size of
the plane-wave basis, but the region over which the pseudopotential
is non-local is then slightly larger, so they are more costly to use
within QMC calculations.
The table also gives plots of each pseudopotential
(for Gaussian fits the original tabulated representation is also
plotted in the same figure for comparison), a
summary of the properties of each pseudopotential,
and atomic orbitals for some typical configurations.
Each of the pseudopotentials has been
tested in atomic calculations.
*
The "core radii" are the radii outside of which we demand that the
atomic ground state valence orbitals resulting from all-electron and
pseudopotential calculations agree.
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