- 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.
- Dependence of on the angle between and
- Reduction of vectors into the Wigner-Seitz cell.
- Comparison of spin-parallel
*u*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