Related papers: On representing chemical environments
Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic…
Electrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment has remained out of reach, despite over a century of…
Spectral-based subspace clustering methods have proved successful in many challenging applications such as gene sequencing, image recognition, and motion segmentation. In this work, we first propose a novel spectral-based subspace…
This paper introduces a new representation method that is mainly based on chemical bonds among atoms in materials. Each chemical bond and its surrounded atoms are considered as a unified unit or a local structure that is expected to reflect…
In the present article the classical problem of electromagnetic scattering by a single homogeneous sphere is revisited. Main focus is the study of the scattering behavior as a function of the material contrast and the size parameters for…
Recent progress in self-supervised representation learning has resulted in models that are capable of extracting image features that are not only effective at encoding image level, but also pixel-level, semantics. These features have been…
Answer Set Programming (ASP) is logic programming under the stable model or answer set semantics. During the last decade, this paradigm has seen several extensions by generalizing the notion of atom used in these programs. Among these,…
Sphere packings are essential to the development of physical models for powders, composite materials, and the atomic structure of the liquid state. There is a strong scientific need to be able to assess the fit of packing models to data,…
Molecular-level understanding of the interactions between the constituents of an atomic structure is essential for designing novel materials in various applications. This need goes beyond the basic knowledge of the number and types of…
Several relevant properties of the Na clusters were studied by using a projected spherical single particle states.The proposed model is able to describe in an unified fashion the spherical and deformed clusters. Photoabsorbtion cross…
When a cold atomic gas is illuminated by a quasi-resonant laser beam, light-induced dipole-dipole correlations make the scattering of light a cooperative process. Once a fluid description is adopted for the atoms, many scattering properties…
The atomic cluster expansion (ACE) efficiently parameterizes complex energy surfaces of pure elements and alloys. Due to the local nature of the many-body basis, ACE is inherently local or semilocal for graph ACE. Here, we employ…
A new class of matching condition between the atomistic and continuum regions is presented for the multi-scale modeling of crystals. They ensure the accurate passage of large scale information between the atomistic and continuum regions and…
The Spectral Neighbor Analysis Potential (SNAP) is a classical interatomic potential that expresses the energy of each atom as a linear function of selected bispectrum components of the neighbor atoms. An extension of the SNAP form is…
Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on…
In Chapter 4 of [25] Triebel proved two theorems concerning pointwise multipliers and diffeomorphisms in function spaces of Besov and Triebel-Lizorkin type. In each case he presented two approaches, one via atoms and one via local means.…
Computational scientists have long been developing a diverse portfolio of methodologies to characterise condensed matter systems. Most of the descriptors resulting from these efforts are ultimately based on the spatial configurations of…
This work presents an illustrative application of the second-order adjoint sensitivity analysis procedure (SO-ASAP) to a paradigm neutron diffusion problem, which is sufficiently simple to admit an exact solution, thereby making transparent…
Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…
Simulating interactions between non-spherical colloidal particles is computationally challenging due to the complex dependency of forces and energies on their geometry. We introduce and evaluate both descriptor-based and end-to-end models…