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Baldereschi mean value points for three-dimensional Bravais lattices
N. D. Drummond
The Baldereschi point of a crystal is a wavevector in the Brillouin zone at which every smooth periodic function of wavevector lies close to its mean value. Although originally int…
Quantum Monte Carlo study of Doppler broadening of positron annihilation radiation in semiconductors and insulators
Kristoffer Simula, Jan Härkönen, Iuliia Zhelezova +3
Positron annihilation in solid state matter can be utilized to detect and identify open-volume defects. The momentum distribution of the annihilation radiation is an important obse…
Quantum Monte Carlo study of three-dimensional Coulomb complexes: trions and biexcitons; hydrogen molecules and ions; helium hydride cations; and positronic and muonic complexes
F Marsusi, E. Mostaani, N. D. Drummond
Three-dimensional (3D) excitonic complexes influence the optoelectronic properties of bulk semiconductors. More generally, correlated few-particle molecules and ions, held together…
Point defect formation energies in graphene from diffusion quantum Monte Carlo and density functional theory
D. M. Thomas, Y. Asiri, N. D. Drummond
Density functional theory (DFT) is widely used to study defects in monolayer graphene with a view to applications ranging from water filtration to electronics to investigation of r…
Structures of bulk hexagonal post-transition-metal chalcogenides from dispersion-corrected density-functional theory
S. J. Magorrian, V. Zolyomi, N. D. Drummond
We use dispersion-corrected density-functional theory to determine the relative energies of competing polytypes of bulk layered hexagonal post-transition-metal chalcogenides, to se…
Quantum Monte Carlo calculations of energy gaps from first principles
Ryan J. Hunt, Marcin Szyniszewski, Genki I. Prayogo +2
We review the use of continuum quantum Monte Carlo (QMC) methods for the calculation of energy gaps from first principles, and present a broad set of excited-state calculations car…