Related papers: Computational methods for 2D materials modelling
In the last decade, quantum simulators, and in particular cold atoms in optical lattices, have emerged as a valuable tool to study strongly correlated quantum matter. These experiments are now reaching regimes that are numerically difficult…
Commonly used linear and nonlinear constitutive material models in deformation simulation contain many simplifications and only cover a tiny part of possible material behavior. In this work we propose a framework for learning customized…
Computational materials science increasingly benefits from data management, automation, and algorithm-based decision-making for the simulation of material properties and behavior. Experimental materials science also changes rapidly by…
Two-dimensional nematics possess peculiar properties that have been studied recently using computer simulation and various theoretical models. Here we review our own contribution to the field using density-functional theory, and present…
Two-dimensional (2D) crystalline semiconductors hold promise for next-generation electronic devices due to its atomical thickness and consequent properties. Despite years of search, literature-reported 2D semiconductors commonly suffered…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…
Two-dimensional (2D) materials present an exciting opportunity for devices and systems beyond the von Neumann computing architecture paradigm due to their diversity of electronic structure, physical properties, and atomically-thin, van der…
Two-dimensional topological states of matter offer a route to quantum computation that would be topologically protected against the nemesis of the quantum circuit model: decoherence. Research groups in industry, government and academic…
The permeability of complex porous materials can be obtained via direct flow simulation, which provides the most accurate results, but is very computationally expensive. In particular, the simulation convergence time scales poorly as…
The physics of light-matter interactions is strongly constrained by both the small value of the fine-structure constant and the small size of the atom. Overcoming these limitations is a long-standing challenge. Recent theoretical and…
The large time and length scales and, not least, the vast number of particles involved in industrial-scale simulations inflate the computational costs of the Discrete Element Method (DEM) excessively. Coarse grain models can help to lower…
As a complementary tool to laboratory experiments, discrete numerical simulation, applied to granular materials, provides valuable information on the grain and contact scale microstructure, thereby enabling one to better understand the…
A powerful technique is introduced for simulating mechanical and electromechanical properties of one-dimensional nanostructures under arbitrary combinations of bending, twisting, and stretching. The technique is based on a novel control of…
The deformability of soft condensed matter often requires modelling of hydrodynamical aspects to gain quantitative understanding. This, however, requires specialised methods that can resolve the multiscale nature of soft matter systems. We…
Designing functional materials requires a deep search through multidimensional spaces for system parameters that yield desirable material properties. For cases where conventional parameter sweeps or trial-and-error sampling are impractical,…
A key problem in the field of quantum criticality is to understand the nature of quantum phase transitions in systems of interacting itinerant fermions, motivated by experiments on a variety of strongly correlated materials. Much attention…
We propose a new model for the description of complex granular particles and their interaction in molecular dynamics simulations of granular material in two dimensions. The grains are composed of triangles which are connected by deformable…
Benchmarking numerical methods in quantum chemistry is one of the key opportunities that quantum simulators can offer. Here, we propose an analog simulator for discrete 2D quantum chemistry models based on cold atoms in optical lattices. We…
Dirac fermions are at the forefront of modern condensed matter physics research. They are known to occur in materials as diverse as graphene, topological insulators, and transition metal dichalcogenides, while closely related Weyl fermions…