My PhD thesis - Condensed Matter Theory - Imperial College London

List of Figures
4.1 Illustrating the lattice generated by the periodic repeat of the simulation
cell. Note that any movement of the particle in the simulation
cell is copied by all the images. . . . . . . . . . . . . . . . . . . . . . 58
4.2 Shell-filling effects. Plotted here is the kinetic energy per electron of
a non-interacting 3D electron gas obtained for different system sizes.
(The density parameter is r s = 2.) . . . . . . . . . . . . . . . . . . . . 59
4.3 The effective system when applying periodic boundary conditions to
the simulation cell. The shaded areas represent the positive background;
the electron density is similar, though with less sharplydefined
edges. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 68
5.1 Electron density profiles for a conventional jellium slab with r s = 2.07
and s = 17.64248. The profiles are obtained from LDA calculations
and demonstrate the effect on the electron density of using a cell of
finite extent in the xy-plane. Because r s and s are fixed, the cell size
is determined by the number of electrons. . . . . . . . . . . . . . . . . 72
5.2 Electron density profiles for a bounded jellium slab, obtained in LDA. 73
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