Related papers: Ab initio Random Structure Searching
Diffraction is the most common method to solve for unknown or partially known crystal structures. However, it remains a challenge to determine the crystal structure of a new material that may have nanoscale size or heterogeneities. Here we…
We have studied intrinsic defect complexes in In$_2$O$_3$ using ab initio random structure searching (AIRSS). Our first-principles density-functional-theory calculations predict the thermodynamic stability of several novel defect…
We develop a materials descriptor based on the electronic density of states and investigate the similarity of materials based on it. As an application example, we study the Computational 2D Materials Database that hosts thousands of…
We present a novel approach for finding and evaluating structural models of small metallic nanoparticles. Rather than fitting a single model with many degrees of freedom, the approach algorithmically builds libraries of nanoparticle…
The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…
In this paper, we employ evolutionary algorithm along with the full-potential density functional theory (DFT) computations to perform a comprehensive search for the stable structures of stoichiometric (WS2)n nano-clusters (n=1-9), within…
Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going efforts seek to better…
Electrides are exotic compounds in which excess electrons occupy interstitial regions of the crystal lattice and serve as anions, exhibiting exceptional properties such as low work function, high electron mobility, and strong catalytic…
Active learning has been increasingly applied to screening functional materials from existing materials databases with desired properties. However, the number of known materials deposited in the popular materials databases such as ICSD and…
The development of quantitative models for radiation damage effects in iron, iron alloys and steels, particularly for the high temperature properties of the alloys, requires understanding of magnetic interactions, which control the phase…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
The electronic structure of a material fundamentally determines its underlying physical, and by extension, its functional properties. Consequently, the ability to identify or generate materials with desired electronic properties would…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
The block diagonal structure of an affinity matrix is a commonly desired property in cluster analysis because it represents clusters of feature vectors by non-zero coefficients that are concentrated in blocks. However, recovering a block…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
Disordered elemental semiconductors, most notably a-C and a-Si, are ubiquitous in a myriad of different applications. These exploit their unique mechanical and electronic properties. In the past couple of decades, density functional theory…
The stopping site of the muon in a muon-spin relaxation experiment ({\mu}+SR) is in general unknown. There are some techniques that can be used to guess the muon stopping site, but they often rely on approximations and are not generally…
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…
Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…
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…