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QMC Calculations

The literature to date contains only a few references to the calculation of excited states within the QMC formalism. The most notable are those of Mitas and Martin[51, 76], who calculated the electronic energy gap for a compressed molecular nitrogen solid and carbon and compared them with LDA and Hartree-Fock estimations, Knorr and Godby[77] who performed DMC calculations on semiconductor wires, Fahy et al.[78] who calculated the quasiparticle energies within a single-mode approximation in diamond, and Engel et al.[79], who compared the quasiparticle bands in a two-dimensional crystal calculated using GW and QMC. QMC calculations of excited states via indirect methods[80, 81, 82], such as extracting excitation energies from the exponential decay curves in DMC, are discussed in section gif.

Andrew Williamson
Tue Nov 19 17:11:34 GMT 1996