Related papers: Structure prediction based on ab initio simulated …
We present here a fully first-principles method for predicting the atomic structure of interfaces. Our method is based on the {\it ab initio} random structure searching (AIRSS) approach, applied here to treat two dimensional defects. The…
We report a collection of lowest-energy structures of hydrocarbon molecules C_{m}H_{n} (m=1-18; n=0-2m+2). The structures are examined within a wide hydrogen chemical potential range. The genetic algorithm combined with Brenner's empirical…
Through the use of perturbation theory, in this work we develop a method which allows for a substantial reduction in the size of the plane-wave basis used in density-functional calculations. This method may be used for both pseudopotentials…
Bimetallic nanoalloys such as nanoparticles and nanowires are attracting significant attention due to their vast potential applications such as in catalysis and nanoelectronics. Notably, Pd-Pt nanoparticles/nanowires are being widely…
A mathematical framework is proposed to predict the features of the (5 5 7) lath transformation in low-carbon steels based on energy minimisation. This theory generates a one-parameter family of possible habit planes and a selection…
Simulated annealing is an effective and general means of optimization. It is in fact inspired by metallurgy, where the temperature of a material determines its behavior in thermodynamics. Likewise, in simulated annealing, the actions that…
The crystal structure of Na0.5CoO2, determined by powder neutron diffraction, is reported. The structure consists of layers of edge-shared CoO6 octahedra in a triangular lattice, with Na ions occupying ordered positions in the interleaving…
New high-throughput sequencing technologies have made it possible to pursue the advent of genome-wide transcriptomics. That progress combined with the recent discovery of regulatory non-coding RNAs (ncRNAs) has necessitated fast and…
We employ a technique that combines the configuration interaction method with the singles-doubles coupled-cluster method to perform calculation of the energy levels, transition amplitudes, lifetimes, g-factors, and magnetic dipole and…
Incorporating the concept of order parameter of the mean-field theory into the simulated annealing method, we presented a new optimization algorithm, the guided simulated annealing method. In this method mean-field order parameters are…
Due to its multiferroic properties and narrow optical bandgap, Bismuth ferrite has been widely explored for spintronics, photovoltaics, and photocatalysis applications. Bismuth ferrite can be synthesized in various forms like bulk, thin…
Crystal structure prediction is a central problem of theoretical crystallography and materials science, which until mid-2000s was considered intractable. Several methods, based on either energy landscape exploration$^{1,2}$ or, more…
The development of compact neutron sources for applications is extensive and features many approaches. Let alone ion-based approaches, several projects with different parameters exist. This article focuses on ion-based neutron production…
A new approach is presented to obtain candidate structures from atomic pair distribution function (PDF) data in a highly automated way. It fetches, from web-based structural databases, all the structures meeting the experimenter's search…
Context Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition and charge state and their potential roles in catalysis. The characterization of these clusters is…
Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here we propose a modification of this method in which the complex…
Finding the global minimum in a rugged potential landscape is a computationally hard task, often equivalent to relevant optimization problems. Simulated annealing is a computational technique which explores the configuration space by…
Many important challenges in science and technology can be cast as optimization problems. When viewed in a statistical physics framework, these can be tackled by simulated annealing, where a gradual cooling procedure helps search for…
A major challenge in materials science is the determination of the structure of nanometer sized objects. Here we present a novel approach that uses a generative machine learning model based on diffusion processes that is trained on 45,229…
We present a structural analysis of the substituted system (Ba$_{1-x}$Sr$_{x}$)CuSi$_{2}$O$_{6}$, which reveals a stable tetragonal crystal structure down to 1.5 K. We explore the structural details with lowtemperature neutron and…