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131 papers · 1 filter
Magnetic Ordering in Moiré Graphene Multilayers from a Continuum Hartree+U Approach
Christopher T. S. Cheung, Valerio Vitale, Lennart Klebl +5
Recently, symmetry-broken ground states, such as correlated insulating states, magnetic order and superconductivity, have been discovered in twisted bilayer graphene (tBLG) and twi…
Spectroscopic Signatures of Structural Disorder and Electron-Phonon Interactions in Trigonal Selenium Thin Films for Solar Energy Harvesting
Rasmus S. Nielsen, Axel G. Medaille, Arnau Torrens +7
Selenium is experiencing renewed interest as a elemental semiconductor for a range of optoelectronic and energy applications due to its irresistibly simple composition and favorabl…
A brief introduction to the diffusion Monte Carlo method and the fixed-node approximation
Alfonso Annarelli, Dario Alfè, Andrea Zen
Quantum Monte Carlo (QMC) methods represent a powerful family of computational techniques for tackling complex quantum many-body problems and performing calculations of stationary…
On the increase of the melting temperature of water confined in one-dimensional nano-cavities
Flaviano Della Pia, Andrea Zen, Venkat Kapil +3
Water confined in nanoscale cavities plays a crucial role in everyday phenomena in geology and biology, as well as technological applications at the water-energy nexus. However, ev…
The Wetting of HO by CO
Samuel G. H. Brookes, Venkat Kapil, Christoph Schran +1
Biphasic interfaces are complex but fascinating regimes that display a number of properties distinct from those of the bulk. The CO-HO interface, in particular, has been th…
Enabling Ab-Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions
Christian S. Ahart, Sergey Chulkov, Clotilde S. Cucinotta
Density functional theory (DFT) combined with non-equilibrium Greens functions (NEGF) is a powerful approach to model quantum transport under external bias potentials, at reasonabl…