k·p theory for two-dimensional transition metal dichalcogenide semiconductors
- A. Korm'anyos, G. Burkard, V. Fal’ko
- Physics
- 24 October 2014
We present k · p ?> Hamiltonians parametrized by ab initio density functional theory calculations to describe the dispersion of the valence and conduction bands at their extrema (the K, Q, Γ, and M…
Electrically tunable band gap in silicene
- N. Drummond, V. Zólyomi, V. Fal’ko
- Physics
- 20 December 2011
We report calculations of the electronic structure of silicene and the stability of its weakly buckled honeycomb lattice in an external electric field oriented perpendicular to the monolayer of Si…
Electrons and phonons in single layers of hexagonal indium chalcogenides from ab initio calculations
- V. Zólyomi, N. Drummond, V. Fal’ko
- Materials Science, Chemistry
- 18 March 2014
We use density functional theory to calculate the electronic band structures, cohesive energies, phonon dispersions, and optical absorption spectra of two-dimensional In2X2 crystals, where X is S,…
High-sensitivity photodetectors based on multilayer GaTe flakes.
- Fucai Liu, H. Shimotani, K. Tanigaki
- PhysicsACS Nano
- 6 January 2014
Both the high photoresponsivity and the fast response time described in the present study strongly suggest that multilayer GaTe is a promising candidate for future optoelectronic and photosensitive device applications.
Inhomogeneous backflow transformations in quantum Monte Carlo calculations.
- P. López Ríos, A. Ma, N. Drummond, M. Towler, R. Needs
- PhysicsPhysical review. E, Statistical, nonlinear, and…
- 18 December 2006
It is found that inhomogeneous backflow transformations can provide a substantial increase in the amount of correlation energy retrieved within VMC and DMC calculations.
Quantum Monte Carlo study of the three-dimensional spin-polarized homogeneous electron gas
- G. G. Spink, R. Needs, N. Drummond
- Physics
- 22 July 2013
We have studied the spin-polarized three-dimensional homogeneous electron gas using the diffusion quantum Monte Carlo method, with trial wave functions including backflow and three-body correlations…
Monolayer MoS 2 : Trigonal warping, the Γ valley, and spin-orbit coupling effects
- A. Korm'anyos, V. Z'olyomi, N. Drummond, P. Rakyta, G. Burkard, V. Fal’ko
- Physics
- 15 April 2013
We use a combined ab initio calculations and k · p theory based approach to derive a low-energy effective Hamiltonian for monolayer MoS2 at the K point of the Brillouin zone. It captures the features…
Spin-orbit coupling, quantum dots, and qubits in monolayer transition metal dichalcogenides
- A. Korm'anyos, V. Z'olyomi, N. Drummond, G. Burkard
- Physics
- 29 October 2013
We derive an effective Hamiltonian that describes the dynamics of electrons in the conduction band of monolayer transition metal dichalcogenides (TMDC) in the presence of perpendicular electric and…
Finite-size errors in continuum quantum Monte Carlo calculations
- N. Drummond, R. Needs, A. Sorouri, W. Foulkes
- Physics
- 5 June 2008
We analyze the problem of eliminating finite-size errors from quantum Monte Carlo (QMC) energy data. We demonstrate that both (i) adding a recently proposed [ S. Chiesa et al. Phys. Rev. Lett. 97…
Continuum variational and diffusion quantum Monte Carlo calculations
- R. Needs, M. Towler, N. Drummond, P. López Ríos
- PhysicsJournal of Physics: Condensed Matter
- 20 January 2010
This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations, based on many-body wavefunctions, which are capable of achieving very high accuracy and intrinsically parallel and well suited to implementation on petascale computers.
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