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Crystal structure generation is a foundational challenge in materials discovery, particularly in designing functional inorganic crystalline materials with desired properties. Most existing diffusion-based generative models for crystals rely…
We investigate connections between the continuum and atomistic descriptions of deformable crystals, using certain interesting results from number theory. The energy of a deformed crystal is calculated in the context of a lattice model with…
Determining the atomic-level structure of crystalline solids is critically important across a wide array of scientific disciplines. The challenges associated with obtaining samples suitable for single-crystal diffraction, coupled with the…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
Ultrafast electron diffraction/microscopy technique enables us to investigate the nonequilibrium dynamics of crystal structures in the femtosecond-nanosecond time domain. However, the electron diffraction intensities are in general…
We propose a new low-threshold direct-detection concept for dark matter and for coherent nuclear scattering of solar neutrinos, based on the dissociation of atoms and subsequent creation of color center type defects within a lattice. The…
First-principles calculations of charged defects have become a cornerstone of research in semiconductors and insulators by providing insights into their fundamental physical properties. But current standard approach using the so-called…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
Based on extended free energy of soft-matter quasicrystals and the variation principle on thermodynamic stability, this study reports the results on stability of the first kind of soft-matter quasicrystals. They are dependent only upon the…
Understanding elementary mechanisms behind solid-state phase transformations and reactions is the key to optimizing desired functional properties of many technologically relevant materials. Recent advances in scanning transmission electron…
This paper presents first principles calculations of paramagnetic cubic CrN$_x$ with the aim to provide deeper insight into recently published transmission electron microscopy-based study on this material. Among several types of point…
QM/MM hybrid methods employ accurate quantum (QM) models only in regions of interest (defects) and switch to computationally cheaper interatomic potential (MM) models to describe the crystalline bulk. We develop two QM/MM hybrid methods for…
Formation energies of charged point defects in semiconductors are calculated using periodic supercells, which entail a divergence arising from long-range Coulombic interactions. The divergence is typically removed by the so-called jellium…
The formation and migration energies for various point defects, including vacancies and self-interstitials in aluminum are reinvestigated systematically using the supercell approximation in the framework of orbital-free density functional…
Defects in the atomic structure of crystalline materials may spawn electronic bound states, known as \emph{defect states}, which decay rapidly away from the defect. Simplified models of defect states typically assume the defect is…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
Point-like topological defects are singular configurations that occur in a variety of in and out of equilibrium systems with two-dimensional orientational order. As they are associated with a nonzero circuitation condition, the presence of…
This paper discusses a general formulation of the material point method in the context of additive decomposition rate-independent plasticity. The process of generating the weak form shows that volume integration over deforming particles can…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
The tunability of physical properties in transition metal dichalcogenides (TMDCs) through point defect engineering offers significant potential for the development of next-generation optoelectronic and high-tech applications. Building upon…