Related papers: Combined cluster and atomic displacement expansion…
Solute clusters affect the physical properties of alloys. Knowledge of the atomic structure of solute clusters is a prerequisite for material optimisation. In this study, solute clusters in a rapid-hardening Al-Cu-Mg alloy were…
A well-known cluster expansion, which leads to virial expansion for the free energy of low density systems, is modified in such a way that it becomes applicable to the description of condensed state of matter. To this end, the averaging of…
Three different cluster expansions for the evaluation of correlated one-body properties of s-p and s-d shell nuclei are compared. Harmonic oscillator wave functions and Jastrow type correlations are used, while analytical expressions are…
The thermal and phase properties of a multifragmentation model which uses clusters as degrees of freedom, are explored as a function of isospin. A good qualitative agreement is found with the phase diagram of asymmetric nuclear matter as…
We develop a systematic cluster expansion for dilute systems in the highly dilute phase. We first apply it to the calculation of the entropy of the K-satisfiability problem in the satisfiable phase. We derive a series expansion in the…
We present a systematic ab initio study of clustering in hot dilute nuclear matter using nuclear lattice effective field theory with an SU(4)-symmetric interaction. We introduce a method called light-cluster distillation to determine the…
The cluster expansion model (CEM) provides a powerful computational framework for rapid estimation of configurational properties in disordered systems. However, the traditional CEM construction procedure is still plagued by two fundamental…
The interplay of disorder and strong correlations in quantum many-body systems remains an open question. That is despite much progress made in recent years with ultracold atoms in optical lattices to better understand phenomena such as…
A quantitative first-principles description of complex substitutional materials like alloys is challenging due to the vast number of configurations and the high computational cost of solving the quantum-mechanical problem. Therefore,…
A computer aided high temperature expansion of the magnetic susceptibility and the magnetic specific heat is presented and demonstrated for frustrated and unfrustrated spin chains. The results are analytic in nature since the calculations…
Based on thermodynamic principles, we derive expressions quantifying the non-harmonic vibrational behavior of materials, which are rigorous yet easily evaluated from experimentally available data for the thermal expansion coefficient and…
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…
Cluster expansions are commonly employed as surrogate models to link the electronic structure of an alloy to its finite-temperature properties. Using cluster expansions to model materials with several alloying elements is challenging due to…
The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant C++ code \verb+PACE+ that is suitable for use in large scale…
We review some recent progress on applications of Cluster Expansions. We focus on a system of classical particles living in a continuous medium and interacting via a stable and tempered pair potential. We review the cluster expansion in…
Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…
We introduce a perturbation expansion for athermal systems that allows an exact determination of displacement fields away from the crystalline state as a response to disorder. We show that the displacement fields in energy minimized…
The kinetics of carbon condensation, or carbon clustering, in detonation of carbon-rich high explosives is modeled by solving a system of rate equations for concentrations of carbon particles. Unlike previous efforts, the rate equations…
We establish the exponential clustering of correlation functions for the high-temperature Gibbs states of Bose-Hubbard type models. To overcome the technical difficulties arising from the unboundedness of bosonic operators, we develop the…
Influence of surrounding matter on the properties of clusters is considered by an approach combining the methods of statistical and quantum mechanics. A cluster is treated as a bound N-particle system and surrounding matter as thermostat.…