Related papers: Computational methods for 2D materials modelling

A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…

Since the 1998 proposal to build a quantum computer using dopants in semiconductors as qubits, much progress has been achieved on semiconductors nano fabrication and control of charge and spins in single dopants. However, an important…

Two-dimensional superconductivity has become a major frontier in condensed matter physics. It holds the key to the mechanism of high-temperature superconductors and offers an exceptional arena to stabilize emergent quantum states enabled by…

Two-dimensional materials are a class of atomically thin materials with assorted electronic and quantum properties. Accurate identification of layer thickness, especially for a single monolayer, is crucial for their characterization. This…

We consider a multiscale approach based on immersed methods for the efficient computational modeling of tissues composed of an elastic matrix (in two or three-dimensions) and a thin vascular structure (treated as a co-dimension two…

In this lecture I give a brief review of low-dimensional few-body problems recently encountered in attempting a quantitative description of ultracold atoms and molecules confined in 2D and 1D optical lattices. Multi-channel nature of these…

In this work we analyze and address a fundamental restriction that blocks the reliable application of codimensional yarn-level and shell models with thickness, to simulate real-world woven and knit fabrics. As discretizations refine toward…

We introduce the chemical potential in a system of two-dimensional massless fermions, confined to a finite region, by imposing twisted boundary conditions in the Euclidean time direction. We explore in this simple model the application of…

Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…

A plethora of two-dimensional (2D) materials entered the physics and engineering scene in the last two decades. Their robust, membrane-like sheet permit -- mostly require -- deposition, giving rise to solid-solid dry interfaces whose bodily…

Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…

The discovery of two-dimensional (2D) magnetism within atomically thin structures derived from layered crystals has opened up a new realm for exploring magnetic heterostructures. This emerging field provides a foundational platform for…

Changes in the mechanical properties of granular materials, induced by variations in the intrinsic compressibility of the particles, are investigated by means of numerical simulations based on the combination of the Finite Element and…

Machine learning techniques have found their way into computational chemistry as indispensable tools to accelerate atomistic simulations and materials design. In addition, machine learning approaches hold the potential to boost the…

Fermions are fundamental particles which obey seemingly bizarre quantum-mechanical principles, yet constitute all the ordinary matter that we inhabit. As such, their study is heavily motivated from both fundamental and practical incentives.…

Over the last few years, $ab~initio$ methods have become an increasingly popular tool to evaluate intrinsic carrier transport properties in 2D materials. The lack of experimental information, and the progress made in the development of DFT…

Solid state theory, density functional theory and its generalizations for correlated systems together with numerical simulations on supercomputers allow nowadays to model magnetic systems realistically and in detail and can be even used to…

In this paper we explore how concepts of high-dimensional data compression via random projections onto lower-dimensional spaces can be applied for tractable simulation of certain dynamical systems modeling complex interactions. In such…

Colliding flows are a commonly used scenario for the formation of molecular clouds in numerical simulations. Due to the thermal instability of the warm neutral medium, turbulence is produced by cooling. We carry out a two-dimensional…

Two-dimensional (2D) materials are frequently associated with the sheets which form bulk layered compounds bonded by van der Waals (vdW) forces. The anisotropy and weak interaction between the sheets have also been the main criteria in the…