Next: Path Integral Monte Carlo
Chapter 2 starts with a
review of the path integral Monte Carlo method that will be used
throughout this work.
Chapter 3 introduces
a new variational principle in order to derive a variational density
matrix that will be employed for a variational calculation of hydrogen
and used to construct the nodal surfaces in PIMC.
In chapter ,
we present thermodynamic properties including energy, pressure,
and pair-correlation functions from PIMC simulation of hydrogen and
deuterium. We discuss the high temperature phase diagram including the
regime of the hypothetical plasma phase transition. Additionally, a
hugoniot function will be derived and compared with recent laser shock
Chapter 5 presents
the calculation of off-diagonal density matrix elements, which
requires the sampling of open paths. After a description on how this
method can be applied to fermionic systems, the momentum distribution
for the electron gas and for the electrons in hydrogen is
discussed, which is followed by an introduction to natural orbitals.
Chapter 6 presents the conclusion.