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Application of quantum Monte Carlo methods to homogeneous electron and electron-hole systems



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Spink, Graham George 


The properties of the macroscopic world around us, and of which we are a part, are largely determined by the low energy, collective behaviour of many interacting particles, including the nuclei and, especially, the electrons present. Although the fundamental laws governing the behaviour of these many-body systems are believed to be known in principle, the practical solution of the equations of quantum mechanics remains a challenging area of research. This thesis is concerned with the application of quantum Monte Carlo methods to two model systems: the spin-polarised homogeneous electron gas, and a hole-doped electron gas.

Electronic structure theory is briefly reviewed before discussing in more detail the quantum Monte Carlo methods used in this thesis. A study of the three-dimensional spin-polarised homogeneous electron gas (HEG) is then reported, where the relatively new technique of twist averaging is investigated in detail and accurate energies and pair correlation functions are obtained over densities rs=0.520 a.u. and the full range of spin-polarisation, allowing comparison with the Perdew-Zunger interpolation scheme used in local spin density approximation exchange-correlation functionals.

Following this, an impurity is added to the electron gas in the form of a positively charged hole, and the interaction is studied. Relaxation energies, pair correlation functions and momentum densities are reported. Trion formation is observed over a range of carrier densities and electron-hole mass ratios in agreement with experiment. Isolated trions are also studied, where the diffusion Monte Carlo method is exact.

Methodological innovations developed while carrying out this work are discussed, including a variance reduction technique for twist-averaged calculations and a new trial wave function for impurity-in-HEG calculations.





Needs, Richard


Quantum Monte Carlo, Homoegeneous electron gas, Jellium, Uniform electron gas, Trion, Exciton, Electronic structure, Quantum well


Doctor of Philosophy (PhD)

Awarding Institution

University of Cambridge
Financial support provided by the Engineering and Physical Sciences Research Council (EPSRC)