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10 papers · 2 filters
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…
Cooperative CO capture via oxalate formation on metal-decorated graphene
Inioluwa Christianah Popoola, Benjamin Xu Shi, Fabian Berger +5
CO capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO emissions. However, significant gaps rem…
doped: Python toolkit for robust and repeatable charged defect supercell calculations
Seán R. Kavanagh, Alexander G. Squires, Adair Nicolson +6
Defects are a universal feature of crystalline solids, dictating the key properties and performance of many functional materials. Given their crucial importance yet inherent diffic…