Related papers: Relaxation and Its Effects on Electronic Structure…
Lattice field theory is a non-perturbative tool for studying properties of strongly interacting field theories, which is particularly amenable to numerical calculations and has quantifiable systematic errors. In these lectures we apply…
Twisted multilayer systems, encompassing materials like twisted bilayer graphene (TBG), twisted trilayer graphene, and twisted bilayer transition metal dichalcogenides, have garnered significant attention in condensed matter physics.…
We present simple models to describe the in-plane and the out-of-plane lattice relaxation in twisted bilayer and symmetrically twisted trilayer graphene. Analytical results and series expansions show that for twist angles {\theta} > 1…
In the framework of real-time time-dependent density functional theory (RT-TDDFT) we unravel the layer-resolved dynamics of the electronic structure of a (Fe)$_1$/(MgO)$_3$(001) multilayer system after an optical excitation with a frequency…
Although density functional theory (DFT) has aided in accelerating the discovery of new materials, such calculations are computationally expensive, especially for high-throughput efforts. This has prompted an explosion in exploration of…
Motivated by the large strain shear of loose granular materials we introduced a model which consists of consecutive optimization and restructuring steps leading to a self organization of a density field. The extensive connections to other…
We study numerically how multiple deformable capsules squeeze into a constriction. This situation is largely encountered in microfluidic chips designed to manipulate living cells, which are soft entities. We use fully three-dimensional…
We propose a relax-and-round approach combined with a greedy search strategy for performing complex lattice basis reduction. Taking an optimization perspective, we introduce a relaxed version of the problem that, while still nonconvex, has…
This paper contains a thorough investigation of the performance of electrically activated layered soft dielectric composite actuators under plane deformation. Noting that the activation can be induced controlling either the voltage or the…
Numerically simulating deformations in thin elastic sheets is a challenging problem in computational mechanics due to destabilizing compressive stresses that result in wrinkling. Determining the location, structure, and evolution of…
A basis is derived from elastic plate theory that quantifies equilibrium and dynamic deformation and electron diffraction patterns of twisted bilayer graphene (TBG). The basis is derived by solving in-plane and out-of-plane normal modes of…
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
Twisted trilayer graphene is a particularly promising moir\'e superlattice system, due to its tunability, strong superconductivity, and complex electronic symmetry breaking. Motivated by these properties, we study lattice relaxation and the…
The interplay between different types of disorder and electron-electron interactions in graphene planes is studied by means of Renormalization Group techniques. The low temperature properties of the system are determined by fixed points…
Certain lattices with specific geometries have one or more spectral bands that are strictly flat, i.e. the electron energy is independent of the momentum. This can occur robustly irrespective of the specific couplings between the lattices…
We derive and validate a quantitative analytical model of the near-field electrostatic effects in the vicinity (>=3\AA) of two-dimensional (2D) materials. In solving the Poisson equation of a near-planar point charge ansatz for the…
Topological mechanical metamaterials have enabled new ways to control stress and deformation propagation. Exemplified by Maxwell lattices, they have been studied extensively using a linearized formalism. Herein, we study a two-dimensional…
Twisting bilayer sheets of graphene have been proven to be an efficient way to manipulate the electronic Dirac-like properties, resulting in flat bands at magic angles. Inspired by the electronic model, we develop a continuum model for the…
Diverse emergent correlated electron phenomena have been observed in twisted graphene layers due to electronic interactions with the moir\'e superlattice potential. Many electronic structure predictions have been reported exploring this new…