Related papers: Symmetry-adapted modeling for molecules and crysta…

Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to the nanometer scale. In general, an accurate parametrization…

One of the most used approaches in simulating materials is the tight-binding approximation. When using this method in a material simulation, it is necessary to compute the eigenvalues and eigenvectors of the Hamiltonian describing the…

In this work, we bridge standard adaptive mesh refinement and coarsening on scalable octree background meshes and robust unfitted finite element formulations for the automatic and efficient solution of large-scale nonlinear solid mechanics…

We develop the theory of anomalous elasticity in two-dimensional flexible materials with orthorhombic crystal symmetry. Remarkably, in the universal region, where characteristic length scales are larger than the rather small Ginzburg scale…

In this letter we present a theorem on the dynamics of the generalized Hubbard models. This theorem shows that the symmetry of the single particle Hamiltonian can protect a kind of dynamical symmetry driven by the interactions. Here the…

This article introduces a nonparametric approach to spectral analysis of a high-dimensional multivariate nonstationary time series. The procedure is based on a novel frequency-domain factor model that provides a flexible yet parsimonious…

In this study, a new alternative model algorithm has been proposed for assembling amorphous structures, unifying the bosonic paradigm applicable at low temperatures with crystalline models relevant at room and higher temperatures. Physical…

Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometric graph…

We introduce CrystalFormer, a transformer-based autoregressive model specifically designed for space group-controlled generation of crystalline materials. By explicitly incorporating space group symmetry, CrystalFormer greatly reduces the…

The accurate and efficient computation of the electromagnetic response of objects made from artificial materials is crucial for designing photonic functionalities and interpreting experiments. Advanced fabrication techniques can nowadays…

Generating novel crystalline materials has the potential to lead to advancements in fields such as electronics, energy storage, and catalysis. The defining characteristic of crystals is their symmetry, which plays a central role in…

We present a stochastic simulator for polycrystalline phase-change materials capable of spatio-temporal modelling of complex anneals. This is based on consideration of bulk and surface energies to generate rates of growth and decay of…

We try to increase the fundamental symmetries of the anyonic particle with the help of the symplectic formalism of constrained systems and gauging the model. The main idea of this approach is based on the embedding of the model in an…

High-resolution simulations of particle-based kinetic plasma models typically require a high number of particles and thus often become computationally intractable. This is exacerbated in multi-query simulations, where the problem depends on…

Topological crystalline superconductors have attracted rapidly rising attention due to the possibility of higher-order phases, which support Majorana modes on boundaries in $d-2$ or lower dimensions. However, although the classification and…

The aim of this paper is to propose a criterion of spontaneous symmetry breaking that makes reference to the properties of pure phases defined by a translationally invariant state. By avoiding any reference to the ground state, at the basis…

The Hubbard model, which augments independent-electron band theory with a single parameter to describe electron-electron correlations, is widely regarded to be the `standard model' of condensed matter physics. The model has been remarkably…

Invariant theory provides more efficient tools, such as Molien generating functions and integrity bases, than basic group theory, that relies on projector techniques for the construction of symmetry--adapted polynomials in the symmetry…

We present a general, numerically motivated approach to the construction of symmetry adapted basis functions for solving ro-vibrational Schr\"{o}dinger equations. The approach is based on the property of the Hamiltonian operator to commute…

The ability to understand the atomistic mechanisms that occur in the solid phase transition is of crucial importance in materials research. To investigate the displacive phase transition at the atomic scale, we have implemented a numerical…