Related papers: Towards "on-demand" van der Waals epitaxy with an …
We consider the estimation of Dirichlet Process Mixture Models (DPMMs) in distributed environments, where data are distributed across multiple computing nodes. A key advantage of Bayesian nonparametric models such as DPMMs is that they…
We show that neural networks trained by evolutionary reinforcement learning can enact efficient molecular self-assembly protocols. Presented with molecular simulation trajectories, networks learn to change temperature and chemical potential…
Disordered heterostructures stand as a general description for compounds that are part of homologous series such as bismuth chalcogenides. In device engineering, van der Waals epitaxy of these compounds is very promising for applications in…
Transition metal oxide heterostructures and interfaces host a variety of exciting quantum phases and can be grown with atomic-scale precision by utilising the intensity oscillations of $in$ $situ$ reflection high-energy electron diffraction…
Novel materials with nontrivial electronic and photonic band topology are crucial for realizing novel devices with low power consumption and heat dissipation, and quantum computing free of decoherence. Here using first-principles approach,…
Increasing complexity of scientific simulations and HPC architectures are driving the need for adaptive workflows, where the composition and execution of computational and data manipulation steps dynamically depend on the evolutionary state…
Atomistic simulations of thermodynamic properties of magnetic materials rely on an accurate modelling of magnetic interactions and an efficient sampling of the high-dimensional spin space. Recent years have seen significant progress with a…
Recent advances in both theory and methods have created opportunities to simulate biomolecular processes more efficiently using adaptive ensemble simulations. Ensemble-based simulations are used widely to compute a number of individual…
An accurate treatment of electronic spectra in large systems with a technique such as time dependent density functional theory (TDDFT) is computationally challenging. Due to the Nyquist sampling theorem, direct real time simulations must be…
The screening of novel materials is an important topic in the field of materials science. Although traditional computational modeling, especially first-principles approaches, is a very useful and accurate tool to predict the properties of…
The development of enhanced sampling methods has greatly extended the scope of atomistic simulations, allowing long-time phenomena to be studied with accessible computational resources. Many such methods rely on the identification of an…
The fabrication of van der Waals heterostructures, artificial materials assembled by individually stacking atomically thin (2D) materials, is one of the most promising directions in 2D materials research. Until now, the most widespread…
Controlling the properties of semiconductor/metal interfaces is a powerful method for designing functionality and improving the performance of electrical devices. Recently semiconductor/superconductor hybrids have appeared as an important…
Understanding structure at the interface between two-dimensional (2D) materials and 3D metals is crucial for designing novel 2D/3D heterostructures and improving the performance of many 2D material devices. Here, we quantify and discuss the…
Two-dimensional layered materials, such as transition metal dichalcogenides (TMDs), possess intrinsic van der Waals gap at the layer interface allowing for remarkable tunability of the optoelectronic features via external intercalation of…
Macromolecular and biomolecular folding landscapes typically contain high free energy barriers that impede efficient sampling of configurational space by standard molecular dynamics simulation. Biased sampling can artificially drive the…
Deep generative models are increasingly becoming integral parts of the in silico molecule design pipeline and have dual goals of learning the chemical and structural features that render candidate molecules viable while also being flexible…
Van der Waals heterostructures promise on-demand designer quantum phases through control of monolayer composition, stacking, twist angle, and external fields. Yet, experimental efforts have been narrowly focused, leaving much of this vast…
Molecular dynamics simulations have become essential in many areas of atomistic modelling from drug discovery to materials science. They provide critical atomic-level insights into key dynamical events experiments cannot easily capture.…
We report the successful growth of epitaxial layers of van der Waals (vdW) lead oxide (PbO) polymorphs on different substrates, via pulsed laser deposition. A thin layer of vdW ${\alpha}$-PbO (~5 nm) was subsequently used as a virtual…