Related papers: Ab initio Random Structure Searching
Predicting the stability of crystals is one of the central problems in materials science. Today, density functional theory (DFT) calculations are the computational tool of choice to obtain energies of crystals with quantitative accuracy.…
The geometric design of structures with optimized physical and chemical properties is one of the core topics in materials science. However, designing new functional materials is challenging due to the vast number of existing and the…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
The electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT+HIA and DFT+ED). The influence of the electron…
We report on a new algorithm for detection of crystallographic information in 3D, as retained in Atom Probe Tomography (APT), with improved robustness and signal detection performance. The algorithm is underpinned by 1D distribution…
Neural Architecture Search (NAS) algorithms automate the task of finding optimal deep learning architectures given an initial search space of possible operations. Developing these search spaces is usually a manual affair with pre-optimized…
Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
Density functional theory (DFT) has transformed our ability to investigate and understand electronic ground states. In its original formulation, however, DFT is not suited to addressing (e.g.) degenerate ground states, mixed states with…
One of the long-standing problems in materials science is how to predict a material's structure and then its properties given only its composition. Experimental characterization of crystal structures has been widely used for structure…
Fullerene like cages and naonotubes of carbon and other inorganic materials are currently under intense study due to their possible technological applications. First principle simulations of these materials are computationally challenging…
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…
Iron phosphate glasses (IPG) have been proposed as futuristic glass material for nuclear waste immobilization, anode material for lithium batteries and also as bioactive glass. In the last decade, there have been attempts to propose…
The structural and electronic properties of ternary AlxTiyNiz clusters, where x, y, and z are integers and x + y + z = 6 are investigated. Both SVWN and B3LYP exchange-correlation functionals are employed in a two-stage density functional…
Ab initio calculation of the electronic properties of materials is a major challenge for solid state theory. Whereas the experience of forty years has proven density functional theory (DFT) in a suitable, e.g. local approximation (LDA) to…
The current progress in describing rare-earth-based magnets' electronic structure and magnetic properties is discussed. We use several currently popular electronic structure methods to show the typical values of critical parameters that…
Exploratory synthesis in novel chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrides represent one such space,…
Differentiable Architecture Search (DARTS) has attracted a lot of attention due to its simplicity and small search costs achieved by a continuous relaxation and an approximation of the resulting bi-level optimization problem. However, DARTS…
We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…