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8 papers · 2 filters
Spectral Functions of the Uniform Electron Gas via Coupled-Cluster Theory and Comparison to the and Related Approximations
James McClain, Johannes Lischner, Thomas Watson +5
We use, for the first time, ab initio coupled-cluster theory to compute the spectral function of the uniform electron gas at a Wigner-Seitz radius of . The coupled-…
The electron elevator: excitations across the band gap via a dynamical gap state?
A. Lim, W. M. C. Foulkes, A. P. Horsfild +4
We have used time-dependent density functional theory to study self-irradiated Si. We calculate the electronic stopping power of Si in Si by evaluating the energy transferred to th…
2D ice from first principles: structures and phase transitions
Ji Chen, Georg Schusteritsch, Chris J. Pickard +2
Despite relevance to disparate areas such as cloud microphysics and tribology, major gaps in the understanding of the structures and phase transitions of low-dimensional water ice…
Understanding corrosion inhibition with van der Waals DFT methods: the case of benzotriazole
Chiara Gattinoni, Angelos Michaelides
The corrosion of materials is an undesirable and costly process affecting many areas of technology and everyday life. As such, considerable effort has gone into understanding and p…
Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides
Chiara Gattinoni, Angelos Michaelides
The oxidation and corrosion of metals are fundamental problems in materials science and technology that have been studied using a large variety of experimental and computational te…
Water on hexagonal boron nitride from diffusion Monte Carlo
Yasmine S. Al-Hamdani, Ming Ma, Dario Alfè +2
Despite a recent flurry of experimental and simulation studies, an accurate estimate of the interaction strength of water molecules with hexagonal boron nitride is lacking. Here we…