Related papers: Calculating phase diagrams with ATAT
Infomap clustering finds the community structures that minimize the expected description length of a random walk trajectory; algorithms for infomap clustering run fast in practice for large graphs. In this paper we leverage the…
Insight into structural and thermodynamic properties of nanoparticles is crucial for designing optimal catalysts with enhanced activity and stability. We present a semi-automated workflow for parameterizing the atomic cluster expansion…
So-called battle maps are an appropriate way to visually summarize the flow of battles as they happen in many team-based combat games. Such maps can be a valuable tool for retrospective analysis of battles for the purpose of training or for…
Building oscillator based computing systems with emerging nano-device technologies has become a promising solution for unconventional computing tasks like computer vision and pattern recognition. However, simulation and analysis of these…
We assume some standard choices for the branch cuts of a group of functions and consider the problem of then calculating the branch cuts of expressions involving those functions. Typical examples include the addition formulae for inverse…
We construct a mixing continuous piecewise linear map on [-1,1] with the property that a two-dimensional lattice made of these maps with a linear north and east nearest neighbour coupling admits a phase transition. We also provide a…
The intermediate dynamics of composed one-dimensional maps is used to multiply attractors in phase space and create multiple independent bifurcation diagrams which can split apart. Results are shown for the composition of k-paradigmatic…
We present a general-purpose parameterization of the atomic cluster expansion (ACE) for magnesium. The ACE shows outstanding transferability over a broad range of atomic environments and captures physical properties of bulk as well as…
In this paper phase of a signal has been viewed from a different angle. According to this view a signal can have countably infinitely many phases, one associated with each Fourier component. In other words each frequency has a phase…
We introduce a general and accurate method for determining lattice phase shifts and mixing angles, which is applicable to arbitrary, non-cubic lattices. Our method combines angular momentum projection, spherical wall boundaries and an…
We develop a numerical approach to reconstruct the phase dynamics of driven or coupled self-sustained oscillators. Employing a simple algorithm for computation of the phase of a perturbed system, we construct numerically the equation for…
Motivated by the possibility of universal quantum computation under noise perturbations, we compute the phase diagram of the 2d cluster state Hamiltonian in the presence of Ising terms and magnetic fields. Unlike in previous analysis of…
An algorithm for Monte Carlo simulations is proposed in which the parameter controlling the strength of the transition becomes a dynamical variable and in which efficient transitions are achieved by cluster steps. It allows to avoid the…
Exact characterization of phase transitions requires sufficient configurational sampling, necessitating efficient and accurate potential energy surfaces. Molecular force fields with computational efficiency and physical interpretability are…
The Annotation Graph Toolkit is a collection of software supporting the development of annotation tools based on the annotation graph model. The toolkit includes application programming interfaces for manipulating annotation graph data and…
TOPCAT is a desktop GUI tool for working with tabular data such as source catalogues. Among other capabilities it provides a rich set of visualisation options suitable for interactive exploration of large datasets. The latest release…
These course notes are about computing modular forms and some of their arithmetic properties. Their aim is to explain and prove the modular symbols algorithm in as elementary and as explicit terms as possible, and to enable the devoted…
In this contribution the matrix element generator AMEGIC++ will be presented. It automatically generates Feynman diagrams, helicity amplitudes, and suitable phase space mappings for processes involving multi-particle final states within the…
The comprehensive computer simulation study of the phase diagram of the repulsive step potential system in three dimensions is represented. We show that the system with a simple purely repulsive isotropic potential demonstrates a number of…
Graph is a well known data structure to represent the associated relationships in a variety of applications, e.g., data science and machine learning. Despite a wealth of existing efforts on developing graph processing systems for improving…