List of Tables
List of Figures
Flow chart illustrating the VMC algorithm.
Flow chart illustrating the parallel VMC algorithm.
Flow chart illustrating the DMC algorithm.
Illustration of different supercell sizes.
Conventional unit cell of the diamond structure.
Primitive unit cell of the FCC Bravais Lattice
Convergence of the total energy with simulation cell size for different
-point sampling schemes
Schematic representation of the two components of the Ewald charge density.
Schematic representation of the electron-ion interaction.
Difference in the energy of VMC and DMC results for 2x2x2 bulk germanium in the diamond structure.
Schematic representation of the reduction in the energy and variance of the energy during the optimisation process.
Charge density along the Ge-Ge bond for different functions.
Results of optimising the function.
on the angle between
Reduction of vectors into the Wigner-Seitz cell.
Comparison of spin-parallel
functions for the HEG at
Comparison of QMC and LDA density for the germanium pseudo-atom.
Variance minimisation on a parallel machine using the ``master-slave'' programming model.
Total energy per atom calculated using VMC as a function of system size.
Total energy per atom calculated using LDA as a function of system size.
Total energy per atom calculated using HF, as a function of system size.
Exchange-Correlation hole in diamond-structure silicon.
VMC Charge density calculated for 3x3x3 diamond structure silicon plotted in the (110) plane through the centre of a silicon-silicon covalent bond.
VMC results corrected using finite size errors from LDA calculations.
VMC results using the new electron-electron potential.
An illustration of the new interaction for a rhombohedral simulation cell.
The energy per atom in diamond-structure silicon as a function of simulation cell size, from VMC calculations using the Ewald electron-electron interaction and the new interaction.
The energy per atom of diamond-structure silicon as a function of simulation cell size, from HF calculations using the Ewald electron-electron interaction and the new interaction.
Addition of a single electron to the simulation cell
Possible excitations in 2x2x2 Silicon
Calculation of the Band Width
Excited states via Band Folding
Tue Nov 19 17:11:34 GMT 1996